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

C22H36O4 — CID 162882279

IUPAC(3R)-5-[(1R,2S,5R,8aS)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(=O)OC[C@]1(C)CCC[C@@H]2C1=CC[C@H](C)[C@@]2(C)CC[C@@H](C)CC(=O)O
InChIInChI=1S/C22H36O4/c1-15(13-20(24)25)10-12-22(5)16(2)8-9-18-19(22)7-6-11-21(18,4)14-26-17(3)23/h9,15-16,19H,6-8,10-14H2,1-5H3,(H,24,25)/t15-,16+,19-,21+,22-/m1/s1
InChIKeyAQFJNPAKSUOMPS-ZBWGPZDVSA-N
MW364.53 g/mol
LogP5.22
Rot. Bonds7

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

(3R)-5-[(1R,2S,5R,8aS)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 162882279) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (3R)-5-[(1R,2S,5R,8aS)-5-(acetyloxymethyl)-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-(acetyloxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID162882279
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(3R)-5-[(1R,2S,5R,8aS)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(=O)OC[C@]1(C)CCC[C@@H]2C1=CC[C@H](C)[C@@]2(C)CC[C@@H](C)CC(=O)O
InChIInChI=1S/C22H36O4/c1-15(13-20(24)25)10-12-22(5)16(2)8-9-18-19(22)7-6-11-21(18,4)14-26-17(3)23/h9,15-16,19H,6-8,10-14H2,1-5H3,(H,24,25)/t15-,16+,19-,21+,22-/m1/s1
InChIKeyAQFJNPAKSUOMPS-ZBWGPZDVSA-N
XLogP5.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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CID 6604606
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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1R,2S,5R,8aS)-5-(acetyloxymethyl)-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-(acetyloxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 162882279) is (3R)-5-[(1R,2S,5R,8aS)-5-(acetyloxymethyl)-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-(acetyloxymethyl)-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-(acetyloxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is CC(=O)OC[C@]1(C)CCC[C@@H]2C1=CC[C@H](C)[C@@]2(C)CC[C@@H](C)CC(=O)O.
What is the InChIKey of (3R)-5-[(1R,2S,5R,8aS)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is AQFJNPAKSUOMPS-ZBWGPZDVSA-N. The full InChI is InChI=1S/C22H36O4/c1-15(13-20(24)25)10-12-22(5)16(2)8-9-18-19(22)7-6-11-21(18,4)14-26-17(3)23/h9,15-16,19H,6-8,10-14H2,1-5H3,(H,24,25)/t15-,16+,19-,21+,22-/m1/s1.
What are the key properties of (3R)-5-[(1R,2S,5R,8aS)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
(3R)-5-[(1R,2S,5R,8aS)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 364.53 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1R,2S,5R,8aS)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 162882279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).