(3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid

C20H30O2 — CID 10614343

IUPAC(3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid
SMILESCC1=CC[C@]2(C)CC[C@]3(C(=O)O)[C@@H](C(C)C)CC[C@H]3[C@@H]2C=C1
InChIInChI=1S/C20H30O2/c1-13(2)15-7-8-17-16-6-5-14(3)9-10-19(16,4)11-12-20(15,17)18(21)22/h5-6,9,13,15-17H,7-8,10-12H2,1-4H3,(H,21,22)/t15-,16+,17+,19-,20+/m1/s1
InChIKeyVLUGUFKIJBWGCW-QQBOBMDFSA-N
MW302.46 g/mol
LogP5.06
Rot. Bonds2

About (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid

(3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid (PubChem CID 10614343) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid.

Molecular Properties

Compound Name(3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid
PubChem CID10614343
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid
SMILESCC1=CC[C@]2(C)CC[C@]3(C(=O)O)[C@@H](C(C)C)CC[C@H]3[C@@H]2C=C1
InChIInChI=1S/C20H30O2/c1-13(2)15-7-8-17-16-6-5-14(3)9-10-19(16,4)11-12-20(15,17)18(21)22/h5-6,9,13,15-17H,7-8,10-12H2,1-4H3,(H,21,22)/t15-,16+,17+,19-,20+/m1/s1
InChIKeyVLUGUFKIJBWGCW-QQBOBMDFSA-N
XLogP5.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid?
The IUPAC name of (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid (CID 10614343) is (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid.
What is the SMILES notation for (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid?
The canonical SMILES for (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid is CC1=CC[C@]2(C)CC[C@]3(C(=O)O)[C@@H](C(C)C)CC[C@H]3[C@@H]2C=C1.
What is the InChIKey of (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid?
The InChIKey is VLUGUFKIJBWGCW-QQBOBMDFSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)15-7-8-17-16-6-5-14(3)9-10-19(16,4)11-12-20(15,17)18(21)22/h5-6,9,13,15-17H,7-8,10-12H2,1-4H3,(H,21,22)/t15-,16+,17+,19-,20+/m1/s1.
What are the key properties of (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid?
(3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid has a molecular weight of 302.46 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid is sourced from PubChem (CID 10614343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).