CAS 900180-06-5

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-formyl-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate

2.1.2 InChI

InChI=1S/C17H25NO5/c1-3-22-17(21)18-11-4-5-12-10(6-11)7-13-15(14(12)8-19)9(2)23-16(13)20/h8-15H,3-7H2,1-2H3,(H,18,21)/t9-,10+,11-,12-,13-,14+,15-/m1/s1

2.1.3 InChI Key

UNAFPIMETYLLNQ-PIFWCUCSSA-N

2.1.4 Canonical SMILES

CCOC(=O)NC1CCC2C(C1)CC3C(C2C=O)C(OC3=O)C

2.1.5 Isomeric SMILES

CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2C=O)[C@H](OC3=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 900180-06-5

2. Schembl471689

3. Amy32567

4. Ethyl N-[(1r,3ar,4ar,6r,8ar,9s,9as)-9-formyl-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1h-benzo[f][2]benzofuran-6-yl]carbamate

2.3 Create Date

2007-10-09

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₅NO₅
Molecular Weight	323.4 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	323.17327290 g/mol
Monoisotopic Mass	323.17327290 g/mol
Topological Polar Surface Area	81.7 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	493
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 900180-06-5