[(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate

C22H36O3 — CID 637193

IUPAC[(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate
SMILESCC(=O)OCC[C@@H](C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C=O)=CCC[C@H]12
InChIInChI=1S/C22H36O3/c1-16(11-14-25-18(3)24)9-12-21(4)17(2)10-13-22(5)19(15-23)7-6-8-20(21)22/h7,15-17,20H,6,8-14H2,1-5H3/t16-,17+,20+,21-,22+/m0/s1
InChIKeyYDVJPRKDQXYPCK-HMNPXLOQSA-N
MW348.53 g/mol
LogP5.33
Rot. Bonds7

About [(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate

[(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate (PubChem CID 637193) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate.

Molecular Properties

Compound Name[(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate
PubChem CID637193
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate
SMILESCC(=O)OCC[C@@H](C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C=O)=CCC[C@H]12
InChIInChI=1S/C22H36O3/c1-16(11-14-25-18(3)24)9-12-21(4)17(2)10-13-22(5)19(15-23)7-6-8-20(21)22/h7,15-17,20H,6,8-14H2,1-5H3/t16-,17+,20+,21-,22+/m0/s1
InChIKeyYDVJPRKDQXYPCK-HMNPXLOQSA-N
XLogP5.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate 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

Dehydropregnenolone acetate
CID 92855
Ethyl abietate
CID 61182
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester
CID 49998
(E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
CID 45359950
Madolin T
CID 71720025
Methyl-17-oxo-ent-kaur-15-en-19-oate
CID 46233457
Aristoyunnolin C
CID 71665735
(1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxo-pentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 3009628
Methyl isopimarate
CID 3032412
Methyl dihydroabietate
CID 22216196
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylpentanoate
CID 145971665
Mooloolabene C
CID 11994177

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate?
The IUPAC name of [(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate (CID 637193) is [(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate.
What is the SMILES notation for [(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate?
The canonical SMILES for [(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate is CC(=O)OCC[C@@H](C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C=O)=CCC[C@H]12.
What is the InChIKey of [(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate?
The InChIKey is YDVJPRKDQXYPCK-HMNPXLOQSA-N. The full InChI is InChI=1S/C22H36O3/c1-16(11-14-25-18(3)24)9-12-21(4)17(2)10-13-22(5)19(15-23)7-6-8-20(21)22/h7,15-17,20H,6,8-14H2,1-5H3/t16-,17+,20+,21-,22+/m0/s1.
What are the key properties of [(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate?
[(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate has a molecular weight of 348.53 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate is sourced from PubChem (CID 637193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).