(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

C21H32O5 — CID 139586785

IUPAC(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
SMILESC[C@H](C=C[C@H](CO)C(C)(C)O)[C@H]1CC[C@H]2C3=CC(=O)O[C@@]3(O)CC[C@]12C
InChIInChI=1S/C21H32O5/c1-13(5-6-14(12-22)19(2,3)24)15-7-8-16-17-11-18(23)26-21(17,25)10-9-20(15,16)4/h5-6,11,13-16,22,24-25H,7-10,12H2,1-4H3/t13-,14-,15-,16+,20-,21+/m1/s1
InChIKeyKNOYIRAECGPNAK-XIOBDQBBSA-N
MW364.48 g/mol
LogP2.56
Rot. Bonds5

About (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

(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 (PubChem CID 139586785) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139586785
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(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
SMILESC[C@H](C=C[C@H](CO)C(C)(C)O)[C@H]1CC[C@H]2C3=CC(=O)O[C@@]3(O)CC[C@]12C
InChIInChI=1S/C21H32O5/c1-13(5-6-14(12-22)19(2,3)24)15-7-8-16-17-11-18(23)26-21(17,25)10-9-20(15,16)4/h5-6,11,13-16,22,24-25H,7-10,12H2,1-4H3/t13-,14-,15-,16+,20-,21+/m1/s1
InChIKeyKNOYIRAECGPNAK-XIOBDQBBSA-N
XLogP2.56
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(5aR,6R,8aR)-6-[(E,2R,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-5a-methyl-6,7,8,8a-tetrahydro-5H-cyclopenta[e][1]benzofuran-2-one
CID 139587201
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
(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
3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one
CID 102115408
(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 160694280
(3S,5R,6R,9R,10R,13R,14R,17R)-17-[(E,2R)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 163059987
(3S,5S,9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 11293725
(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one
CID 58581848
(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
(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol
CID 58581870
(5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S,6S)-7-hydroxy-5,6-dimethylhept-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 50900844

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](C=C[C@H](CO)C(C)(C)O)[C@H]1CC[C@H]2C3=CC(=O)O[C@@]3(O)CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is KNOYIRAECGPNAK-XIOBDQBBSA-N. The full InChI is InChI=1S/C21H32O5/c1-13(5-6-14(12-22)19(2,3)24)15-7-8-16-17-11-18(23)26-21(17,25)10-9-20(15,16)4/h5-6,11,13-16,22,24-25H,7-10,12H2,1-4H3/t13-,14-,15-,16+,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139586785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).