(3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one

C10H15ClO — CID 130933891

IUPAC(3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one
SMILESC[C@@]12CCC[C@H]1C[C@@H](Cl)C(=O)C2
InChIInChI=1S/C10H15ClO/c1-10-4-2-3-7(10)5-8(11)9(12)6-10/h7-8H,2-6H2,1H3/t7-,8+,10-/m0/s1
InChIKeyPDDYWPFUSOQRAZ-XKSSXDPKSA-N
MW186.68 g/mol
LogP2.76
Rot. Bonds

About (3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one

(3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one (PubChem CID 130933891) has the molecular formula C10H15ClO and a molecular weight of 186.68 g/mol. Its IUPAC name is (3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one
PubChem CID130933891
Molecular FormulaC10H15ClO
Molecular Weight186.68 g/mol
Exact Mass186.08
IUPAC Name(3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one
SMILESC[C@@]12CCC[C@H]1C[C@@H](Cl)C(=O)C2
InChIInChI=1S/C10H15ClO/c1-10-4-2-3-7(10)5-8(11)9(12)6-10/h7-8H,2-6H2,1H3/t7-,8+,10-/m0/s1
InChIKeyPDDYWPFUSOQRAZ-XKSSXDPKSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.68
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one with MolForge

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Related Compounds

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(2R,6aS)-2-fluoro-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalene
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(1aR,3aS,7R,7aS,7bS)-1,1,3a,7-tetramethyl-1a,3,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalen-2-one
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CID 125035982
1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 67388384
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CID 130884699
(1R)-1-methyltricyclo[6.3.0.03,10]undecan-4-one
CID 67963159
4-hydroxy-1,2-dimethylbicyclo[3.2.1]octan-6-one
CID 14357181
10,13-dimethyl-3,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one?
The IUPAC name of (3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one (CID 130933891) is (3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one.
What is the SMILES notation for (3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one?
The canonical SMILES for (3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one is C[C@@]12CCC[C@H]1C[C@@H](Cl)C(=O)C2.
What is the InChIKey of (3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one?
The InChIKey is PDDYWPFUSOQRAZ-XKSSXDPKSA-N. The full InChI is InChI=1S/C10H15ClO/c1-10-4-2-3-7(10)5-8(11)9(12)6-10/h7-8H,2-6H2,1H3/t7-,8+,10-/m0/s1.
What are the key properties of (3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one?
(3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one has a molecular weight of 186.68 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one is sourced from PubChem (CID 130933891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).