1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one

C15H26O2 — CID 91747870

IUPAC1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1CC[C@@]2(O)CCC[C@@H](C)[C@]12C
InChIInChI=1S/C15H26O2/c1-10(2)13(16)12-7-9-15(17)8-5-6-11(3)14(12,15)4/h10-12,17H,5-9H2,1-4H3/t11-,12+,14-,15+/m1/s1
InChIKeyHUQLDUXYHVFPRA-OSRDXIQISA-N
MW238.37 g/mol
LogP3.18
Rot. Bonds2

About 1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one

1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one (PubChem CID 91747870) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one
PubChem CID91747870
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1CC[C@@]2(O)CCC[C@@H](C)[C@]12C
InChIInChI=1S/C15H26O2/c1-10(2)13(16)12-7-9-15(17)8-5-6-11(3)14(12,15)4/h10-12,17H,5-9H2,1-4H3/t11-,12+,14-,15+/m1/s1
InChIKeyHUQLDUXYHVFPRA-OSRDXIQISA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one (CID 91747870) is 1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one is CC(C)C(=O)[C@@H]1CC[C@@]2(O)CCC[C@@H](C)[C@]12C.
What is the InChIKey of 1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one?
The InChIKey is HUQLDUXYHVFPRA-OSRDXIQISA-N. The full InChI is InChI=1S/C15H26O2/c1-10(2)13(16)12-7-9-15(17)8-5-6-11(3)14(12,15)4/h10-12,17H,5-9H2,1-4H3/t11-,12+,14-,15+/m1/s1.
What are the key properties of 1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one?
1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one has a molecular weight of 238.37 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 91747870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).