(4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

C10H15ClO — CID 101163934

IUPAC(4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESO=C1CC[C@@H](Cl)[C@H]2CCCC[C@H]12
InChIInChI=1S/C10H15ClO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h7-9H,1-6H2/t7-,8-,9+/m0/s1
InChIKeyUOBWWIKVCWWDAZ-XHNCKOQMSA-N
MW186.68 g/mol
LogP2.76
Rot. Bonds

About (4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

(4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (PubChem CID 101163934) has the molecular formula C10H15ClO and a molecular weight of 186.68 g/mol. Its IUPAC name is (4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
PubChem CID101163934
Molecular FormulaC10H15ClO
Molecular Weight186.68 g/mol
Exact Mass186.08
IUPAC Name(4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESO=C1CC[C@@H](Cl)[C@H]2CCCC[C@H]12
InChIInChI=1S/C10H15ClO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h7-9H,1-6H2/t7-,8-,9+/m0/s1
InChIKeyUOBWWIKVCWWDAZ-XHNCKOQMSA-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'}

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Related Compounds

(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235574
(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235573
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione
CID 12696314
(2S)-2-[(1S,2R)-2-hydroxycyclohexyl]cyclohexan-1-one
CID 11830360
(3aS,5aS,8aS,8bS)-1,2,3a,4,5,5a,7,8,8a,8b-decahydro-as-indacene-3,6-dione
CID 102156488
2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one
CID 101057630
[(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 101254785
2,3-dichlorocyclopentan-1-one
CID 21455131
(1R,8S,10R)-10-chlorobicyclo[6.2.0]decan-9-one
CID 134986855
10-chlorobicyclo[6.2.0]decan-9-one
CID 566640
2-(2-ethylcyclohexyl)cycloheptan-1-one
CID 63861686

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The IUPAC name of (4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (CID 101163934) is (4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The canonical SMILES for (4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is O=C1CC[C@@H](Cl)[C@H]2CCCC[C@H]12.
What is the InChIKey of (4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The InChIKey is UOBWWIKVCWWDAZ-XHNCKOQMSA-N. The full InChI is InChI=1S/C10H15ClO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h7-9H,1-6H2/t7-,8-,9+/m0/s1.
What are the key properties of (4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
(4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-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 (4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is sourced from PubChem (CID 101163934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).