(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

C21H28O5 — CID 139583230

IUPAC(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
SMILESC/C(=C\CCC(C)C1=CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@@H]3O)C(=O)O
InChIInChI=1S/C21H28O5/c1-12(5-4-6-13(2)20(24)25)14-9-10-21(3)16(14)11-15-17(22)7-8-18(23)19(15)26-21/h6,9,12,16,18,23H,4-5,7-8,10-11H2,1-3H3,(H,24,25)/b13-6+/t12?,16-,18-,21+/m0/s1
InChIKeyVBPRIRXBMCHFDW-NLUVTFGHSA-N
MW360.45 g/mol
LogP3.54
Rot. Bonds5

About (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

(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 (PubChem CID 139583230) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139583230
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(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
SMILESC/C(=C\CCC(C)C1=CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@@H]3O)C(=O)O
InChIInChI=1S/C21H28O5/c1-12(5-4-6-13(2)20(24)25)14-9-10-21(3)16(14)11-15-17(22)7-8-18(23)19(15)26-21/h6,9,12,16,18,23H,4-5,7-8,10-11H2,1-3H3,(H,24,25)/b13-6+/t12?,16-,18-,21+/m0/s1
InChIKeyVBPRIRXBMCHFDW-NLUVTFGHSA-N
XLogP3.54
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 5324232
(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
(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
1-(7-hydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 100943918
7-hydroxy-3a-methyl-1-[6-(2-oxopropoxy)heptan-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 163064416
(1R,3aR,5R,9aS)-5-hydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
CID 162883732
(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
(Z)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 46894100
(E,6R)-6-[(5R,9R,10R,12S,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 132509789
(6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid
CID 163018882
(Z,6R)-6-[(4aS,6bR,9R,10S,10aR,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 163015673

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\CCC(C)C1=CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@@H]3O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is VBPRIRXBMCHFDW-NLUVTFGHSA-N. The full InChI is InChI=1S/C21H28O5/c1-12(5-4-6-13(2)20(24)25)14-9-10-21(3)16(14)11-15-17(22)7-8-18(23)19(15)26-21/h6,9,12,16,18,23H,4-5,7-8,10-11H2,1-3H3,(H,24,25)/b13-6+/t12?,16-,18-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139583230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).