(1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid

C21H30O5 — CID 156581082

IUPAC(1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid
SMILESC=C1CC[C@@H](C(C)C)[C@H]2/C=C(\C(=O)OC)CC/C=C(/C(=O)O)[C@H](O)C[C@H]12
InChIInChI=1S/C21H30O5/c1-12(2)15-9-8-13(3)17-11-19(22)16(20(23)24)7-5-6-14(10-18(15)17)21(25)26-4/h7,10,12,15,17-19,22H,3,5-6,8-9,11H2,1-2,4H3,(H,23,24)/b14-10-,16-7+/t15-,17+,18+,19+/m0/s1
InChIKeyFOHWARMRVFHGNY-CNGIZHKNSA-N
MW362.47 g/mol
LogP3.50
Rot. Bonds3

About (1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid

(1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid (PubChem CID 156581082) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid
PubChem CID156581082
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid
SMILESC=C1CC[C@@H](C(C)C)[C@H]2/C=C(\C(=O)OC)CC/C=C(/C(=O)O)[C@H](O)C[C@H]12
InChIInChI=1S/C21H30O5/c1-12(2)15-9-8-13(3)17-11-19(22)16(20(23)24)7-5-6-14(10-18(15)17)21(25)26-4/h7,10,12,15,17-19,22H,3,5-6,8-9,11H2,1-2,4H3,(H,23,24)/b14-10-,16-7+/t15-,17+,18+,19+/m0/s1
InChIKeyFOHWARMRVFHGNY-CNGIZHKNSA-N
XLogP3.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid with MolForge

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Related Compounds

2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
CID 154790564
(2R)-2-[(4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
CID 171319726
(3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid
CID 10891721
(4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 637423
3-ethylidene-7-methylidene-4-propan-2-yl-2,3a,4,5,6,7a-hexahydro-1H-inden-2-ol
CID 162996192
6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 75113991
1-[(1S,7S)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
CID 102299473
methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
CID 163032988
methyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 25116004
methyl 3-methylcyclohexa-1,3-diene-1-carboxylate
CID 12533909
(1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid
CID 10537228
(2S)-2-[(1S,4aS,8aS)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propan-1-ol
CID 162909825

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid?
The IUPAC name of (1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid (CID 156581082) is (1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid.
What is the SMILES notation for (1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid?
The canonical SMILES for (1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid is C=C1CC[C@@H](C(C)C)[C@H]2/C=C(\C(=O)OC)CC/C=C(/C(=O)O)[C@H](O)C[C@H]12.
What is the InChIKey of (1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid?
The InChIKey is FOHWARMRVFHGNY-CNGIZHKNSA-N. The full InChI is InChI=1S/C21H30O5/c1-12(2)15-9-8-13(3)17-11-19(22)16(20(23)24)7-5-6-14(10-18(15)17)21(25)26-4/h7,10,12,15,17-19,22H,3,5-6,8-9,11H2,1-2,4H3,(H,23,24)/b14-10-,16-7+/t15-,17+,18+,19+/m0/s1.
What are the key properties of (1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid?
(1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid has a molecular weight of 362.47 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid is sourced from PubChem (CID 156581082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).