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

C20H34O3 — CID 23757200

IUPAC5-[(1S,2R,4aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(CC[C@]1(C)C2CCC=C(CO)[C@]2(C)CC[C@H]1C)CC(=O)O
InChIInChI=1S/C20H34O3/c1-14(12-18(22)23)8-10-19(3)15(2)9-11-20(4)16(13-21)6-5-7-17(19)20/h6,14-15,17,21H,5,7-13H2,1-4H3,(H,22,23)/t14?,15-,17?,19+,20+/m1/s1
InChIKeyFVXAJZRADGVLQM-FVUCEDHYSA-N
MW322.49 g/mol
LogP4.65
Rot. Bonds6

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

5-[(1S,2R,4aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 23757200) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 5-[(1S,2R,4aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name5-[(1S,2R,4aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID23757200
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name5-[(1S,2R,4aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(CC[C@]1(C)C2CCC=C(CO)[C@]2(C)CC[C@H]1C)CC(=O)O
InChIInChI=1S/C20H34O3/c1-14(12-18(22)23)8-10-19(3)15(2)9-11-20(4)16(13-21)6-5-7-17(19)20/h6,14-15,17,21H,5,7-13H2,1-4H3,(H,22,23)/t14?,15-,17?,19+,20+/m1/s1
InChIKeyFVXAJZRADGVLQM-FVUCEDHYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R,4aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of 5-[(1S,2R,4aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 23757200) is 5-[(1S,2R,4aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for 5-[(1S,2R,4aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for 5-[(1S,2R,4aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is CC(CC[C@]1(C)C2CCC=C(CO)[C@]2(C)CC[C@H]1C)CC(=O)O.
What is the InChIKey of 5-[(1S,2R,4aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is FVXAJZRADGVLQM-FVUCEDHYSA-N. The full InChI is InChI=1S/C20H34O3/c1-14(12-18(22)23)8-10-19(3)15(2)9-11-20(4)16(13-21)6-5-7-17(19)20/h6,14-15,17,21H,5,7-13H2,1-4H3,(H,22,23)/t14?,15-,17?,19+,20+/m1/s1.
What are the key properties of 5-[(1S,2R,4aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
5-[(1S,2R,4aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-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 5-[(1S,2R,4aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 23757200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).