3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one

C21H32O3 — CID 72733127

IUPAC3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one
SMILESCOC12CCC3(C)C(CCC3C(C)C=CCC(C)C)C1=CC(=O)O2
InChIInChI=1S/C21H32O3/c1-14(2)7-6-8-15(3)16-9-10-17-18-13-19(22)24-21(18,23-5)12-11-20(16,17)4/h6,8,13-17H,7,9-12H2,1-5H3
InChIKeyWZZDRLYBOFXMBP-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.88
Rot. Bonds5

About 3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one

3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one (PubChem CID 72733127) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one.

Molecular Properties

Compound Name3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one
PubChem CID72733127
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one
SMILESCOC12CCC3(C)C(CCC3C(C)C=CCC(C)C)C1=CC(=O)O2
InChIInChI=1S/C21H32O3/c1-14(2)7-6-8-15(3)16-9-10-17-18-13-19(22)24-21(18,23-5)12-11-20(16,17)4/h6,8,13-17H,7,9-12H2,1-5H3
InChIKeyWZZDRLYBOFXMBP-UHFFFAOYSA-N
XLogP4.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one with MolForge

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Related Compounds

(3aS,5aR,6R,8aR)-6-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-3a-methoxy-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one
CID 14584694
(3S,5R,9R,10R,13R,14R,17R)-3,5,9-trihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 11661937
(3aS,5aR,6R,8aR)-3a-hydroxy-6-[(2R,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one
CID 139586785
(3S,5R,6R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 44566228
(3S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 6439096
6-[5,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-3-en-2-yl]-3a-hydroxy-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one
CID 163128474
(10R,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 156528639
(3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163010654
(1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58221246
[(3S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163029556
(3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70410550
9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
CID 163139889

Frequently Asked Questions

What is the IUPAC name of 3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one?
The IUPAC name of 3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one (CID 72733127) is 3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one.
What is the SMILES notation for 3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one?
The canonical SMILES for 3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one is COC12CCC3(C)C(CCC3C(C)C=CCC(C)C)C1=CC(=O)O2.
What is the InChIKey of 3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one?
The InChIKey is WZZDRLYBOFXMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-14(2)7-6-8-15(3)16-9-10-17-18-13-19(22)24-21(18,23-5)12-11-20(16,17)4/h6,8,13-17H,7,9-12H2,1-5H3.
What are the key properties of 3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one?
3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one has a molecular weight of 332.48 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one is sourced from PubChem (CID 72733127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).