(1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid

C20H34O3 — CID 162956324

IUPAC(1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid
SMILESC[C@@H](CCO)CC[C@@]1(C)[C@@H]2CCC[C@@](C)(C(=O)O)C2=CC[C@@H]1C
InChIInChI=1S/C20H34O3/c1-14(10-13-21)9-12-19(3)15(2)7-8-17-16(19)6-5-11-20(17,4)18(22)23/h8,14-16,21H,5-7,9-13H2,1-4H3,(H,22,23)/t14-,15+,16-,19-,20-/m1/s1
InChIKeyPHBNWBMJJWMICH-KMJHBWPFSA-N
MW322.49 g/mol
LogP4.65
Rot. Bonds6

About (1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid

(1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid (PubChem CID 162956324) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid
PubChem CID162956324
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid
SMILESC[C@@H](CCO)CC[C@@]1(C)[C@@H]2CCC[C@@](C)(C(=O)O)C2=CC[C@@H]1C
InChIInChI=1S/C20H34O3/c1-14(10-13-21)9-12-19(3)15(2)7-8-17-16(19)6-5-11-20(17,4)18(22)23/h8,14-16,21H,5-7,9-13H2,1-4H3,(H,22,23)/t14-,15+,16-,19-,20-/m1/s1
InChIKeyPHBNWBMJJWMICH-KMJHBWPFSA-N
XLogP4.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-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

Related Compounds

Abietic Acid
CID 10569
Methyl Abietate
CID 173058
Isopimaric Acid
CID 442048
Tall-oil rosin
CID 90895
Pimaric Acid
CID 220338
Neoabietic acid
CID 221118
Ethyl abietate
CID 61182
(+)-Isocupressic acid
CID 6438138
8,13-Abietadien-18-oic acid
CID 16040
(-)-Sandaracopimaric acid
CID 221580
6-Oxocativic acid
CID 23843920
Levopimaric acid
CID 221062

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid (CID 162956324) is (1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid is C[C@@H](CCO)CC[C@@]1(C)[C@@H]2CCC[C@@](C)(C(=O)O)C2=CC[C@@H]1C.
What is the InChIKey of (1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is PHBNWBMJJWMICH-KMJHBWPFSA-N. The full InChI is InChI=1S/C20H34O3/c1-14(10-13-21)9-12-19(3)15(2)7-8-17-16(19)6-5-11-20(17,4)18(22)23/h8,14-16,21H,5-7,9-13H2,1-4H3,(H,22,23)/t14-,15+,16-,19-,20-/m1/s1.
What are the key properties of (1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid?
(1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 322.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 162956324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).