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

C20H34O4 — CID 162860265

IUPAC(3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESC[C@H](CC[C@@]1(C)[C@H](C)CC=C2[C@@H]1CC[C@H](O)[C@@]2(C)CO)CC(=O)O
InChIInChI=1S/C20H34O4/c1-13(11-18(23)24)9-10-19(3)14(2)5-6-16-15(19)7-8-17(22)20(16,4)12-21/h6,13-15,17,21-22H,5,7-12H2,1-4H3,(H,23,24)/t13-,14-,15+,17+,19+,20+/m1/s1
InChIKeyCPESDJXXAPDHHT-OIFWOIAISA-N
MW338.49 g/mol
LogP3.62
Rot. Bonds6

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

(3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 162860265) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID162860265
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESC[C@H](CC[C@@]1(C)[C@H](C)CC=C2[C@@H]1CC[C@H](O)[C@@]2(C)CO)CC(=O)O
InChIInChI=1S/C20H34O4/c1-13(11-18(23)24)9-10-19(3)14(2)5-6-16-15(19)7-8-17(22)20(16,4)12-21/h6,13-15,17,21-22H,5,7-12H2,1-4H3,(H,23,24)/t13-,14-,15+,17+,19+,20+/m1/s1
InChIKeyCPESDJXXAPDHHT-OIFWOIAISA-N
XLogP3.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of (3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 162860265) is (3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is C[C@H](CC[C@@]1(C)[C@H](C)CC=C2[C@@H]1CC[C@H](O)[C@@]2(C)CO)CC(=O)O.
What is the InChIKey of (3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is CPESDJXXAPDHHT-OIFWOIAISA-N. The full InChI is InChI=1S/C20H34O4/c1-13(11-18(23)24)9-10-19(3)14(2)5-6-16-15(19)7-8-17(22)20(16,4)12-21/h6,13-15,17,21-22H,5,7-12H2,1-4H3,(H,23,24)/t13-,14-,15+,17+,19+,20+/m1/s1.
What are the key properties of (3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
(3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 338.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 162860265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).