(4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

C11H17ClO — CID 130762291

IUPAC(4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESC[C@@]12CCCC[C@@H]1C(Cl)C(=O)CC2
InChIInChI=1S/C11H17ClO/c1-11-6-3-2-4-8(11)10(12)9(13)5-7-11/h8,10H,2-7H2,1H3/t8-,10?,11+/m1/s1
InChIKeyNFRCIDQQHXHBEG-WUQUSSCSSA-N
MW200.71 g/mol
LogP3.15
Rot. Bonds

About (4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

(4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (PubChem CID 130762291) has the molecular formula C11H17ClO and a molecular weight of 200.71 g/mol. Its IUPAC name is (4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
PubChem CID130762291
Molecular FormulaC11H17ClO
Molecular Weight200.71 g/mol
Exact Mass200.10
IUPAC Name(4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESC[C@@]12CCCC[C@@H]1C(Cl)C(=O)CC2
InChIInChI=1S/C11H17ClO/c1-11-6-3-2-4-8(11)10(12)9(13)5-7-11/h8,10H,2-7H2,1H3/t8-,10?,11+/m1/s1
InChIKeyNFRCIDQQHXHBEG-WUQUSSCSSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.71
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The IUPAC name of (4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (CID 130762291) is (4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for (4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is C[C@@]12CCCC[C@@H]1C(Cl)C(=O)CC2.
What is the InChIKey of (4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The InChIKey is NFRCIDQQHXHBEG-WUQUSSCSSA-N. The full InChI is InChI=1S/C11H17ClO/c1-11-6-3-2-4-8(11)10(12)9(13)5-7-11/h8,10H,2-7H2,1H3/t8-,10?,11+/m1/s1.
What are the key properties of (4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
(4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one has a molecular weight of 200.71 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 130762291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).