(5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid

C20H30O2 — CID 14807396

IUPAC(5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
SMILESCC(C)CC1=CCC2=C1CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C20H30O2/c1-13(2)12-14-6-8-16-15(14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,13,17H,5,7-12H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
InChIKeyJGKKYSRNVQKIQT-MISYRCLQSA-N
MW302.46 g/mol
LogP5.35
Rot. Bonds3

About (5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid

(5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid (PubChem CID 14807396) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid.

Molecular Properties

Compound Name(5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
PubChem CID14807396
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
SMILESCC(C)CC1=CCC2=C1CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C20H30O2/c1-13(2)12-14-6-8-16-15(14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,13,17H,5,7-12H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
InChIKeyJGKKYSRNVQKIQT-MISYRCLQSA-N
XLogP5.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid with MolForge

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Related Compounds

1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 16040
8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 78385497
(1R,4aS)-5-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 123277329
1,4a-dimethyl-5,6-di(propan-2-yl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 90068341
(1S,4aS,7S,8S,10aR)-7,8-dihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 71525072
(1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 66641649
methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,9,10,10a-octahydrophenanthrene-1-carboxylate
CID 22215012
(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 3070413
1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone
CID 14807434
sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate
CID 24892838
(4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 175303787
(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 118395392

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid?
The IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid (CID 14807396) is (5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid.
What is the SMILES notation for (5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid?
The canonical SMILES for (5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid is CC(C)CC1=CCC2=C1CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid?
The InChIKey is JGKKYSRNVQKIQT-MISYRCLQSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)12-14-6-8-16-15(14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,13,17H,5,7-12H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1.
What are the key properties of (5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid?
(5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid has a molecular weight of 302.46 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid is sourced from PubChem (CID 14807396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).