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

C22H36O4 — CID 38349651

IUPAC(3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(=O)OCC1=CCC[C@H]2[C@@](C)(CC[C@H](C)CC(=O)O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C22H36O4/c1-15(13-20(24)25)9-11-21(4)16(2)10-12-22(5)18(14-26-17(3)23)7-6-8-19(21)22/h7,15-16,19H,6,8-14H2,1-5H3,(H,24,25)/t15-,16+,19-,21-,22-/m0/s1
InChIKeyQSEIUMVWJJWZJP-VLGZMJLESA-N
MW364.53 g/mol
LogP5.22
Rot. Bonds7

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

(3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 38349651) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID38349651
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(=O)OCC1=CCC[C@H]2[C@@](C)(CC[C@H](C)CC(=O)O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C22H36O4/c1-15(13-20(24)25)9-11-21(4)16(2)10-12-22(5)18(14-26-17(3)23)7-6-8-19(21)22/h7,15-16,19H,6,8-14H2,1-5H3,(H,24,25)/t15-,16+,19-,21-,22-/m0/s1
InChIKeyQSEIUMVWJJWZJP-VLGZMJLESA-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 (3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid with MolForge

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Related Compounds

(3R)-5-[(1S,2R,4aS,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 162915903
(3R)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 51693934
(3R)-5-[(1R,2S,4aS,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 38359869
(4aR,5S,6S,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 163083713
5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 23786409
[(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 162907155
[3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate
CID 163029409
(3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 102378298
(3R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 38359358
5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 56776389
(4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
CID 95224840
[3-(acetyloxymethyl)-5-[5-(acetyloxymethyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate
CID 163012287

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of (3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 38349651) is (3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is CC(=O)OCC1=CCC[C@H]2[C@@](C)(CC[C@H](C)CC(=O)O)[C@H](C)CC[C@@]12C.
What is the InChIKey of (3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is QSEIUMVWJJWZJP-VLGZMJLESA-N. The full InChI is InChI=1S/C22H36O4/c1-15(13-20(24)25)9-11-21(4)16(2)10-12-22(5)18(14-26-17(3)23)7-6-8-19(21)22/h7,15-16,19H,6,8-14H2,1-5H3,(H,24,25)/t15-,16+,19-,21-,22-/m0/s1.
What are the key properties of (3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
(3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-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 (3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 38349651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).