(3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one

C10H15BrO2 — CID 10377283

IUPAC(3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
SMILESC[C@]12CC[C@@H](Br)C[C@@]1(O)CCC2=O
InChIInChI=1S/C10H15BrO2/c1-9-4-2-7(11)6-10(9,13)5-3-8(9)12/h7,13H,2-6H2,1H3/t7-,9-,10+/m1/s1
InChIKeyCBVMHCPELPHYLC-QNSHHTMESA-N
MW247.13 g/mol
LogP2.03
Rot. Bonds

About (3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one

(3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one (PubChem CID 10377283) has the molecular formula C10H15BrO2 and a molecular weight of 247.13 g/mol. Its IUPAC name is (3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one.

Molecular Properties

Compound Name(3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
PubChem CID10377283
Molecular FormulaC10H15BrO2
Molecular Weight247.13 g/mol
Exact Mass246.03
IUPAC Name(3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
SMILESC[C@]12CC[C@@H](Br)C[C@@]1(O)CCC2=O
InChIInChI=1S/C10H15BrO2/c1-9-4-2-7(11)6-10(9,13)5-3-8(9)12/h7,13H,2-6H2,1H3/t7-,9-,10+/m1/s1
InChIKeyCBVMHCPELPHYLC-QNSHHTMESA-N
XLogP2.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one?
The IUPAC name of (3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one (CID 10377283) is (3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one.
What is the SMILES notation for (3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one?
The canonical SMILES for (3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one is C[C@]12CC[C@@H](Br)C[C@@]1(O)CCC2=O.
What is the InChIKey of (3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one?
The InChIKey is CBVMHCPELPHYLC-QNSHHTMESA-N. The full InChI is InChI=1S/C10H15BrO2/c1-9-4-2-7(11)6-10(9,13)5-3-8(9)12/h7,13H,2-6H2,1H3/t7-,9-,10+/m1/s1.
What are the key properties of (3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one?
(3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one has a molecular weight of 247.13 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one is sourced from PubChem (CID 10377283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).