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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 1-deoxyivangustin, Nsc241225, Diplophyllin, Diplophyllin, ent, Nsc246451, Nsc-241225

Molecular Formula

C₁₅H₂₀O₂

Molecular Weight

232.32 g/mol

InChI Key

OTDVFDVEFZSECW-UHFFFAOYSA-N

5,8a-dimethyl-3-methylidene-3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one is a natural product found in Anastrophyllum donnianum, Plagiochila rutilans var. moritziana, and Inula with data available.

1 2D Structure

Nsc241225

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one

2.1.2 InChI

InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11,13H,2,4-8H2,1,3H3

2.1.3 InChI Key

OTDVFDVEFZSECW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C2CC3C(CC2(CCC1)C)OC(=O)C3=C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1-deoxyivangustin

2. Nsc241225

3. Diplophyllin

4. Diplophyllin, Ent

5. Nsc246451

6. Nsc-241225

7. Nsc-246451

8. 5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3ah-benzo[f][1]benzofuran-2-one

9. 5,8a-dimethyl-3-methylene-3a,4,6,7,8,8a,9,9a-octahydro-3h-naphtho[2,3-b]furan-2-one

10. [3ar-(3aalpha,8abeta,9aalpha)]-3a,4,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3h)-one

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₀O₂
Molecular Weight	232.32 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	232.146329876 g/mol
Monoisotopic Mass	232.146329876 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	432
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1