(3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

C22H36O5 — CID 124810987

IUPAC(3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(=O)O[C@@H]1[C@H](O)C(C)=C(CC[C@H](C)CC(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]12
InChIInChI=1S/C22H36O5/c1-13(12-17(24)25)8-9-16-14(2)18(26)19(27-15(3)23)20-21(4,5)10-7-11-22(16,20)6/h13,18-20,26H,7-12H2,1-6H3,(H,24,25)/t13-,18+,19+,20+,22+/m0/s1
InChIKeyXFCLFWWTDWKJAH-ZWJZGKHJSA-N
MW380.53 g/mol
LogP4.33
Rot. Bonds6

About (3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

(3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 124810987) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID124810987
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(=O)O[C@@H]1[C@H](O)C(C)=C(CC[C@H](C)CC(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]12
InChIInChI=1S/C22H36O5/c1-13(12-17(24)25)8-9-16-14(2)18(26)19(27-15(3)23)20-21(4,5)10-7-11-22(16,20)6/h13,18-20,26H,7-12H2,1-6H3,(H,24,25)/t13-,18+,19+,20+,22+/m0/s1
InChIKeyXFCLFWWTDWKJAH-ZWJZGKHJSA-N
XLogP4.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoate
CID 58667498
2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate
CID 72745053
(10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl) acetate
CID 73085132
[4-(5-acetyloxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-4-yl)-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl] acetate
CID 162898107
5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpentanoic acid
CID 75163682
(3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 163058384
4-(methoxymethyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-ol
CID 163124840
[(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate
CID 71553169
5-(4-cyclohexylphenyl)-3-methylpentanoic acid
CID 63536343
methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 162952810
[(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate
CID 175902742
(E)-1-[(8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2,3,4-trimethylpent-2-en-1-one
CID 139430795

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of (3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 124810987) is (3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is CC(=O)O[C@@H]1[C@H](O)C(C)=C(CC[C@H](C)CC(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]12.
What is the InChIKey of (3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is XFCLFWWTDWKJAH-ZWJZGKHJSA-N. The full InChI is InChI=1S/C22H36O5/c1-13(12-17(24)25)8-9-16-14(2)18(26)19(27-15(3)23)20-21(4,5)10-7-11-22(16,20)6/h13,18-20,26H,7-12H2,1-6H3,(H,24,25)/t13-,18+,19+,20+,22+/m0/s1.
What are the key properties of (3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
(3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 380.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 124810987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).