(3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one

C21H30O4 — CID 25073208

IUPAC(3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESC/C(=C\CCC(C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](O)CC3)CO
InChIInChI=1S/C21H30O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h5,9,14,17-18,22-23H,4,6-8,10-12H2,1-3H3/b13-5+/t14?,17-,18+,21+/m1/s1
InChIKeyKOATXBNOVXBDJE-DVXHBSABSA-N
MW346.47 g/mol
LogP3.44
Rot. Bonds5

About (3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one

(3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (PubChem CID 25073208) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name(3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
PubChem CID25073208
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESC/C(=C\CCC(C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](O)CC3)CO
InChIInChI=1S/C21H30O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h5,9,14,17-18,22-23H,4,6-8,10-12H2,1-3H3/b13-5+/t14?,17-,18+,21+/m1/s1
InChIKeyKOATXBNOVXBDJE-DVXHBSABSA-N
XLogP3.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one with MolForge

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Related Compounds

7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 5324232
7-hydroxy-3a-methyl-1-[6-(2-oxopropoxy)heptan-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 163064416
(E)-6-[(3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enoic acid
CID 139583230
(3aR,5R,9aS)-1-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 162931905
1-(7-hydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 100943918
(3aS,5S,9aR)-1-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 162999488
(2E)-9-[(2S,3S,6R)-3,6-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid
CID 162976037
(2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 72704485
4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one
CID 163179970
(2S,5R)-5-hydroxy-2-[(2S,5R,6S)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 72704484
(10S,13R,14R,17R)-17-[(Z,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 66835389
(1S)-1-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohex-3-en-1-ol
CID 170990830

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The IUPAC name of (3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (CID 25073208) is (3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.
What is the SMILES notation for (3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The canonical SMILES for (3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is C/C(=C\CCC(C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](O)CC3)CO.
What is the InChIKey of (3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The InChIKey is KOATXBNOVXBDJE-DVXHBSABSA-N. The full InChI is InChI=1S/C21H30O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h5,9,14,17-18,22-23H,4,6-8,10-12H2,1-3H3/b13-5+/t14?,17-,18+,21+/m1/s1.
What are the key properties of (3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
(3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one has a molecular weight of 346.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is sourced from PubChem (CID 25073208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).