(3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid

C20H32O4 — CID 11002214

IUPAC(3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid
SMILESCC(C)[C@H]1CC[C@H]2[C@@H]3C=C[C@](C)(O)[C@H](O)C[C@]3(C)CC[C@]12C(=O)O
InChIInChI=1S/C20H32O4/c1-12(2)13-5-6-15-14-7-8-19(4,24)16(21)11-18(14,3)9-10-20(13,15)17(22)23/h7-8,12-16,21,24H,5-6,9-11H2,1-4H3,(H,22,23)/t13-,14+,15+,16-,18+,19+,20+/m1/s1
InChIKeyVCHZZEWOPLDLLE-DXGFZXISSA-N
MW336.47 g/mol
LogP3.23
Rot. Bonds2

About (3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid

(3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid (PubChem CID 11002214) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid.

Molecular Properties

Compound Name(3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid
PubChem CID11002214
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid
SMILESCC(C)[C@H]1CC[C@H]2[C@@H]3C=C[C@](C)(O)[C@H](O)C[C@]3(C)CC[C@]12C(=O)O
InChIInChI=1S/C20H32O4/c1-12(2)13-5-6-15-14-7-8-19(4,24)16(21)11-18(14,3)9-10-20(13,15)17(22)23/h7-8,12-16,21,24H,5-6,9-11H2,1-4H3,(H,22,23)/t13-,14+,15+,16-,18+,19+,20+/m1/s1
InChIKeyVCHZZEWOPLDLLE-DXGFZXISSA-N
XLogP3.23
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid?
The IUPAC name of (3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid (CID 11002214) is (3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid.
What is the SMILES notation for (3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid?
The canonical SMILES for (3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid is CC(C)[C@H]1CC[C@H]2[C@@H]3C=C[C@](C)(O)[C@H](O)C[C@]3(C)CC[C@]12C(=O)O.
What is the InChIKey of (3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid?
The InChIKey is VCHZZEWOPLDLLE-DXGFZXISSA-N. The full InChI is InChI=1S/C20H32O4/c1-12(2)13-5-6-15-14-7-8-19(4,24)16(21)11-18(14,3)9-10-20(13,15)17(22)23/h7-8,12-16,21,24H,5-6,9-11H2,1-4H3,(H,22,23)/t13-,14+,15+,16-,18+,19+,20+/m1/s1.
What are the key properties of (3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid?
(3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid has a molecular weight of 336.47 g/mol, XLogP of 3.23, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aS,7R,8S,10aS,10bS)-7,8-dihydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid is sourced from PubChem (CID 11002214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).