Also known as:
135415-65-5, 9-kcme, Dtxsid10928983, (6ar,10ar)-1-methoxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6ah-benzo[c]chromen-9-one, 9h-dibenzo(b,d)pyran-9-one, 6,6a,7,8,10,10a-hexahydro-1-methoxy-6,6-dimethyl-3-pentyl-, trans-(+-)-, 1-methoxy-6,6-dimethyl-3-pentyl-6,6a,7,8,10,10a-hexahydro-9h-dibenzo[b,d]pyran-9-one
Molecular Formula
C21H30O3
Molecular Weight
330.5 g/mol
InChI Key
JVCWJGIDSNOHET-IAGOWNOFSA-N
2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(6aR,10aR)-1-methoxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
2.1.2 InChI
InChI=1S/C21H30O3/c1-5-6-7-8-14-11-18(23-4)20-16-13-15(22)9-10-17(16)21(2,3)24-19(20)12-14/h11-12,16-17H,5-10,13H2,1-4H3/t16-,17-/m1/s1
2.1.3 InChI Key
JVCWJGIDSNOHET-IAGOWNOFSA-N
2.1.4 Canonical SMILES
CCCCCC1=CC2=C(C3CC(=O)CCC3C(O2)(C)C)C(=C1)OC
2.1.5 Isomeric SMILES
CCCCCC1=CC2=C([C@@H]3CC(=O)CC[C@H]3C(O2)(C)C)C(=C1)OC
2.2 Synonyms
2.2.1 MeSH Synonyms
2.2.2 Depositor-Supplied Synonyms
1. 135415-65-5
2. 9-kcme
3. Dtxsid10928983
4. (6ar,10ar)-1-methoxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6ah-benzo[c]chromen-9-one
5. 9h-dibenzo(b,d)pyran-9-one, 6,6a,7,8,10,10a-hexahydro-1-methoxy-6,6-dimethyl-3-pentyl-, Trans-(+-)-
6. 1-methoxy-6,6-dimethyl-3-pentyl-6,6a,7,8,10,10a-hexahydro-9h-dibenzo[b,d]pyran-9-one
2.3 Create Date
3 Chemical and Physical Properties
Molecular Weight |
330.5 g/mol |
Molecular Formula |
C21H30O3
|
XLogP3 | 4.8 |
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Hydrogen Bond Donor Count | 0 |
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Hydrogen Bond Acceptor Count | 3 |
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Rotatable Bond Count | 5 |
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Exact Mass | 330.21949481 g/mol |
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Monoisotopic Mass | 330.21949481 g/mol |
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Topological Polar Surface Area | 35.5 Ų |
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Heavy Atom Count | 24 |
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Formal Charge | 0 |
---|
Complexity | 444 |
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Isotope Atom Count | 0 |
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Defined Atom Stereocenter Count | 2 |
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Undefined Atom Stereocenter Count | 0 |
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Defined Bond Stereocenter Count | 0 |
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Undefined Bond Stereocenter Count | 0 |
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Covalently Bonded Unit Count | 1 |