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

C20H34O3 — CID 162982933

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

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

(3R)-5-[(1R,2S,5R,8aS)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 162982933) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (3R)-5-[(1R,2S,5R,8aS)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(1R,2S,5R,8aS)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID162982933
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(3R)-5-[(1R,2S,5R,8aS)-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]2CCC[C@@](C)(CO)C2=CC[C@@H]1C)CC(=O)O
InChIInChI=1S/C20H34O3/c1-14(12-18(22)23)9-11-20(4)15(2)7-8-16-17(20)6-5-10-19(16,3)13-21/h8,14-15,17,21H,5-7,9-13H2,1-4H3,(H,22,23)/t14-,15+,17-,19+,20-/m1/s1
InChIKeyPEYLCIOJTXPIEV-FXRFXEHHSA-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 (3R)-5-[(1R,2S,5R,8aS)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of (3R)-5-[(1R,2S,5R,8aS)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 162982933) is (3R)-5-[(1R,2S,5R,8aS)-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-[(1R,2S,5R,8aS)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (3R)-5-[(1R,2S,5R,8aS)-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]2CCC[C@@](C)(CO)C2=CC[C@@H]1C)CC(=O)O.
What is the InChIKey of (3R)-5-[(1R,2S,5R,8aS)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is PEYLCIOJTXPIEV-FXRFXEHHSA-N. The full InChI is InChI=1S/C20H34O3/c1-14(12-18(22)23)9-11-20(4)15(2)7-8-16-17(20)6-5-10-19(16,3)13-21/h8,14-15,17,21H,5-7,9-13H2,1-4H3,(H,22,23)/t14-,15+,17-,19+,20-/m1/s1.
What are the key properties of (3R)-5-[(1R,2S,5R,8aS)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
(3R)-5-[(1R,2S,5R,8aS)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-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 (3R)-5-[(1R,2S,5R,8aS)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 162982933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).