3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one

C20H30O3 — CID 73354982

IUPAC3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
SMILESCC1=C(CC[C@@H](C)C(=O)CCC2=CC(=O)OC2)C(C)(C)CCC1
InChIInChI=1S/C20H30O3/c1-14-6-5-11-20(3,4)17(14)9-7-15(2)18(21)10-8-16-12-19(22)23-13-16/h12,15H,5-11,13H2,1-4H3/t15-/m1/s1
InChIKeyMOMVFJPOZHREBZ-OAHLLOKOSA-N
MW318.46 g/mol
LogP4.76
Rot. Bonds7

About 3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one

3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one (PubChem CID 73354982) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
PubChem CID73354982
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
SMILESCC1=C(CC[C@@H](C)C(=O)CCC2=CC(=O)OC2)C(C)(C)CCC1
InChIInChI=1S/C20H30O3/c1-14-6-5-11-20(3,4)17(14)9-7-15(2)18(21)10-8-16-12-19(22)23-13-16/h12,15H,5-11,13H2,1-4H3/t15-/m1/s1
InChIKeyMOMVFJPOZHREBZ-OAHLLOKOSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one 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

Sedanolide
CID 5018391
Neocnidilide
CID 3083857
MKN-003a
CID 11075054
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Carvyl palmitate
CID 73425517
(5Alpha,8Alpha)-2-Oxo-1(10),3,7(11)-Guaiatrien-12,8-Olide
CID 3013843
4-Acetoxythorectidaeolide A
CID 72188894
Sarcostolide F
CID 24970506
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
(1S,4aS,5R)-1,4a-Dimethyl-6-oxo-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 9997895
(9E)-3,6,10-trimethyl-4,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,5-dione
CID 71694469

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one?
The IUPAC name of 3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one (CID 73354982) is 3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one?
The canonical SMILES for 3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one is CC1=C(CC[C@@H](C)C(=O)CCC2=CC(=O)OC2)C(C)(C)CCC1.
What is the InChIKey of 3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one?
The InChIKey is MOMVFJPOZHREBZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H30O3/c1-14-6-5-11-20(3,4)17(14)9-7-15(2)18(21)10-8-16-12-19(22)23-13-16/h12,15H,5-11,13H2,1-4H3/t15-/m1/s1.
What are the key properties of 3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one?
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one has a molecular weight of 318.46 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one is sourced from PubChem (CID 73354982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).