(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

C23H36O3 — CID 14584694

IUPAC(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
SMILESCC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)O[C@@]3(OC)CC[C@]12C)C(C)C
InChIInChI=1S/C23H36O3/c1-7-17(15(2)3)9-8-16(4)18-10-11-19-20-14-21(24)26-23(20,25-6)13-12-22(18,19)5/h8-9,14-19H,7,10-13H2,1-6H3/b9-8+/t16-,17+,18-,19+,22-,23+/m1/s1
InChIKeyNXGGSWGPPXFCIU-FZHBMWNWSA-N
MW360.54 g/mol
LogP5.51
Rot. Bonds6

About (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

(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 (PubChem CID 14584694) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14584694
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(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
SMILESCC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)O[C@@]3(OC)CC[C@]12C)C(C)C
InChIInChI=1S/C23H36O3/c1-7-17(15(2)3)9-8-16(4)18-10-11-19-20-14-21(24)26-23(20,25-6)13-12-22(18,19)5/h8-9,14-19H,7,10-13H2,1-6H3/b9-8+/t16-,17+,18-,19+,22-,23+/m1/s1
InChIKeyNXGGSWGPPXFCIU-FZHBMWNWSA-N
XLogP5.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 23425005
(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
(5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162958894
(8S,9R,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163034636
(8S,9S,10R,13R,14S,17R)-17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154790185
(6S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162991709
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
15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol
CID 162920919
(3S,5S,9R,10S,13R,14R)-17-[(Z,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91746593
(3R,5S,9S,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7092800
(3R,9S,10R,13R,14S,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124936211

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)O[C@@]3(OC)CC[C@]12C)C(C)C.
What is the InChIKey of (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?
The InChIKey is NXGGSWGPPXFCIU-FZHBMWNWSA-N. The full InChI is InChI=1S/C23H36O3/c1-7-17(15(2)3)9-8-16(4)18-10-11-19-20-14-21(24)26-23(20,25-6)13-12-22(18,19)5/h8-9,14-19H,7,10-13H2,1-6H3/b9-8+/t16-,17+,18-,19+,22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.54 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 14584694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).