1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C19H33FO2 — CID 130369928

IUPAC1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@H](CCC(C)(F)C(C)(C)O)C1CCC2C(=O)CCCC21C
InChIInChI=1S/C19H33FO2/c1-13(10-12-19(5,20)17(2,3)22)14-8-9-15-16(21)7-6-11-18(14,15)4/h13-15,22H,6-12H2,1-5H3/t13-,14?,15?,18?,19?/m1/s1
InChIKeyMBTKSHQCGWRTNH-FQEWFRRFSA-N
MW312.47 g/mol
LogP4.69
Rot. Bonds5

About 1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 130369928) has the molecular formula C19H33FO2 and a molecular weight of 312.47 g/mol. Its IUPAC name is 1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID130369928
Molecular FormulaC19H33FO2
Molecular Weight312.47 g/mol
Exact Mass312.25
IUPAC Name1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@H](CCC(C)(F)C(C)(C)O)C1CCC2C(=O)CCCC21C
InChIInChI=1S/C19H33FO2/c1-13(10-12-19(5,20)17(2,3)22)14-8-9-15-16(21)7-6-11-18(14,15)4/h13-15,22H,6-12H2,1-5H3/t13-,14?,15?,18?,19?/m1/s1
InChIKeyMBTKSHQCGWRTNH-FQEWFRRFSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of 1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 130369928) is 1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for 1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for 1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C[C@H](CCC(C)(F)C(C)(C)O)C1CCC2C(=O)CCCC21C.
What is the InChIKey of 1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is MBTKSHQCGWRTNH-FQEWFRRFSA-N. The full InChI is InChI=1S/C19H33FO2/c1-13(10-12-19(5,20)17(2,3)22)14-8-9-15-16(21)7-6-11-18(14,15)4/h13-15,22H,6-12H2,1-5H3/t13-,14?,15?,18?,19?/m1/s1.
What are the key properties of 1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 312.47 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 130369928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).