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

C20H34O3 — CID 162958915

IUPAC(3R)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O
InChIInChI=1S/C20H34O3/c1-14(12-18(22)23)6-8-16-15(2)7-9-17-19(3,13-21)10-5-11-20(16,17)4/h7,14,16-17,21H,5-6,8-13H2,1-4H3,(H,22,23)/t14-,16+,17+,19+,20-/m1/s1
InChIKeyPRJRLXRFOBPMKG-MTMXWMHZSA-N
MW322.49 g/mol
LogP4.65
Rot. Bonds6

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

(3R)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 162958915) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (3R)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID162958915
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(3R)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O
InChIInChI=1S/C20H34O3/c1-14(12-18(22)23)6-8-16-15(2)7-9-17-19(3,13-21)10-5-11-20(16,17)4/h7,14,16-17,21H,5-6,8-13H2,1-4H3,(H,22,23)/t14-,16+,17+,19+,20-/m1/s1
InChIKeyPRJRLXRFOBPMKG-MTMXWMHZSA-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 (3R)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid with MolForge

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Related Compounds

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CID 220338
Neoabietic acid
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Ethyl abietate
CID 61182
Acanthoic Acid
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(+)-Isocupressic acid
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8,13-Abietadien-18-oic acid
CID 16040
Trametenolic Acid
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(-)-Sandaracopimaric acid
CID 221580

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of (3R)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 162958915) is (3R)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3R)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (3R)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is CC1=CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O.
What is the InChIKey of (3R)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is PRJRLXRFOBPMKG-MTMXWMHZSA-N. The full InChI is InChI=1S/C20H34O3/c1-14(12-18(22)23)6-8-16-15(2)7-9-17-19(3,13-21)10-5-11-20(16,17)4/h7,14,16-17,21H,5-6,8-13H2,1-4H3,(H,22,23)/t14-,16+,17+,19+,20-/m1/s1.
What are the key properties of (3R)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
(3R)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic 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 (3R)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 162958915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).