[(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate

C33H54O3 — CID 15834292

IUPAC[(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@]1(C)CC2=C(C1)[C@@]1(C)CCC1=C(C)C2=O
InChIInChI=1S/C33H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(34)36-25-32(3)23-27-29(24-32)33(4)22-21-28(33)26(2)31(27)35/h5-25H2,1-4H3/t32-,33+/m1/s1
InChIKeyUTSRTAUYLDAFIC-SAIUNTKASA-N
MW498.79 g/mol
LogP9.59
Rot. Bonds18

About [(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate

[(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate (PubChem CID 15834292) has the molecular formula C33H54O3 and a molecular weight of 498.79 g/mol. Its IUPAC name is [(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate.

Molecular Properties

Compound Name[(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate
PubChem CID15834292
Molecular FormulaC33H54O3
Molecular Weight498.79 g/mol
Exact Mass498.41
IUPAC Name[(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@]1(C)CC2=C(C1)[C@@]1(C)CCC1=C(C)C2=O
InChIInChI=1S/C33H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(34)36-25-32(3)23-27-29(24-32)33(4)22-21-28(33)26(2)31(27)35/h5-25H2,1-4H3/t32-,33+/m1/s1
InChIKeyUTSRTAUYLDAFIC-SAIUNTKASA-N
XLogP9.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.79
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate 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

[(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate
CID 15381480
3-(12-Acetoxydodecyl)-2,4,4-trimethyl-2-cyclohexen-1-one
CID 21999132
4-(2,6,6-Trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate
CID 22161043
4-(2,6,6-Trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate
CID 22161037
15-(2,6,6-Trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate
CID 22394929
Ethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate
CID 70167998
[4-Oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate
CID 91147016
[2,4-Dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate
CID 130269110
3-(2,6,6-Trimethyl-3-oxocyclohexen-1-yl)propyl acetate
CID 156666493
Methyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate
CID 162724323
Methyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate
CID 175415084
[(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate
CID 11780388

Frequently Asked Questions

What is the IUPAC name of [(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate?
The IUPAC name of [(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate (CID 15834292) is [(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate.
What is the SMILES notation for [(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate?
The canonical SMILES for [(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@]1(C)CC2=C(C1)[C@@]1(C)CCC1=C(C)C2=O.
What is the InChIKey of [(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate?
The InChIKey is UTSRTAUYLDAFIC-SAIUNTKASA-N. The full InChI is InChI=1S/C33H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(34)36-25-32(3)23-27-29(24-32)33(4)22-21-28(33)26(2)31(27)35/h5-25H2,1-4H3/t32-,33+/m1/s1.
What are the key properties of [(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate?
[(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate has a molecular weight of 498.79 g/mol, XLogP of 9.59, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7bS)-3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl]methyl octadecanoate is sourced from PubChem (CID 15834292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).