(3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

C20H34O4 — CID 163012621

IUPAC(3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O
InChIInChI=1S/C20H34O4/c1-12(10-17(22)23)6-8-14-13(2)7-9-16-19(3,4)18(24)15(21)11-20(14,16)5/h7,12,14-16,18,21,24H,6,8-11H2,1-5H3,(H,22,23)/t12-,14+,15-,16+,18-,20-/m1/s1
InChIKeyOFZLWKQJQGKQGV-GIIJJGLBSA-N
MW338.49 g/mol
LogP3.62
Rot. Bonds5

About (3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

(3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 163012621) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID163012621
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O
InChIInChI=1S/C20H34O4/c1-12(10-17(22)23)6-8-14-13(2)7-9-16-19(3,4)18(24)15(21)11-20(14,16)5/h7,12,14-16,18,21,24H,6,8-11H2,1-5H3,(H,22,23)/t12-,14+,15-,16+,18-,20-/m1/s1
InChIKeyOFZLWKQJQGKQGV-GIIJJGLBSA-N
XLogP3.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid with MolForge

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Related Compounds

5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 163027627
methyl 5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 23983742
methyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 163085652
(4aS,8S,8aS)-8-[(3S)-5-hydroxy-3-methylpentyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalen-2-ol
CID 68523233
methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 14264209
[(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate
CID 100914075
(2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-6,7-dihydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acid
CID 139052393
(1S,6R,8aR)-6-hydroxy-1-(5-hydroxy-3-methylpentyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 15541007
(1S,4aR,6R,8aR)-6-hydroxy-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 102372382
(4aS,5S,8aR)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
CID 162998371
(3R)-5-[(1S,4S)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid
CID 162909973
5-[(1S,4S)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid
CID 139584863

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of (3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 163012621) is (3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is CC1=CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O.
What is the InChIKey of (3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is OFZLWKQJQGKQGV-GIIJJGLBSA-N. The full InChI is InChI=1S/C20H34O4/c1-12(10-17(22)23)6-8-14-13(2)7-9-16-19(3,4)18(24)15(21)11-20(14,16)5/h7,12,14-16,18,21,24H,6,8-11H2,1-5H3,(H,22,23)/t12-,14+,15-,16+,18-,20-/m1/s1.
What are the key properties of (3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
(3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 338.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 163012621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).