1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone

C25H42O2 — CID 142259635

IUPAC1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
SMILESC=C(C)CC1[C@@H](CC2C(C)CCC3(C)C(C(C)=O)CCC23)OCC1(C)CC
InChIInChI=1S/C25H42O2/c1-8-24(6)15-27-23(22(24)13-16(2)3)14-19-17(4)11-12-25(7)20(18(5)26)9-10-21(19)25/h17,19-23H,2,8-15H2,1,3-7H3/t17?,19?,20?,21?,22?,23-,24?,25?/m1/s1
InChIKeyOKNVCNZJWADFBG-DVBOMMKESA-N
MW374.61 g/mol
LogP6.44
Rot. Bonds6

About 1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone

1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone (PubChem CID 142259635) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
PubChem CID142259635
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
SMILESC=C(C)CC1[C@@H](CC2C(C)CCC3(C)C(C(C)=O)CCC23)OCC1(C)CC
InChIInChI=1S/C25H42O2/c1-8-24(6)15-27-23(22(24)13-16(2)3)14-19-17(4)11-12-25(7)20(18(5)26)9-10-21(19)25/h17,19-23H,2,8-15H2,1,3-7H3/t17?,19?,20?,21?,22?,23-,24?,25?/m1/s1
InChIKeyOKNVCNZJWADFBG-DVBOMMKESA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The IUPAC name of 1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone (CID 142259635) is 1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone is C=C(C)CC1[C@@H](CC2C(C)CCC3(C)C(C(C)=O)CCC23)OCC1(C)CC.
What is the InChIKey of 1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The InChIKey is OKNVCNZJWADFBG-DVBOMMKESA-N. The full InChI is InChI=1S/C25H42O2/c1-8-24(6)15-27-23(22(24)13-16(2)3)14-19-17(4)11-12-25(7)20(18(5)26)9-10-21(19)25/h17,19-23H,2,8-15H2,1,3-7H3/t17?,19?,20?,21?,22?,23-,24?,25?/m1/s1.
What are the key properties of 1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone has a molecular weight of 374.61 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone is sourced from PubChem (CID 142259635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).