(1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one

C10H13ClO — CID 10631374

IUPAC(1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one
SMILESC=C1C(=O)[C@]2(C)CCC[C@H]1[C@H]2Cl
InChIInChI=1S/C10H13ClO/c1-6-7-4-3-5-10(2,8(7)11)9(6)12/h7-8H,1,3-5H2,2H3/t7-,8-,10-/m1/s1
InChIKeyARZADPKNCZMHPX-NQMVMOMDSA-N
MW184.67 g/mol
LogP2.54
Rot. Bonds

About (1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one

(1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one (PubChem CID 10631374) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is (1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one.

Molecular Properties

Compound Name(1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one
PubChem CID10631374
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name(1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one
SMILESC=C1C(=O)[C@]2(C)CCC[C@H]1[C@H]2Cl
InChIInChI=1S/C10H13ClO/c1-6-7-4-3-5-10(2,8(7)11)9(6)12/h7-8H,1,3-5H2,2H3/t7-,8-,10-/m1/s1
InChIKeyARZADPKNCZMHPX-NQMVMOMDSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one
CID 10261811
(1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one
CID 130739065
3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 557031
5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
CID 163052777
6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 13215924
(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one
CID 131025350
2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
CID 73228234
(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione
CID 130992542
benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one)
CID 159226185
(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10703503
(1S,4R,9R,10S,13R,16R)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 10614344
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one?
The IUPAC name of (1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one (CID 10631374) is (1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one.
What is the SMILES notation for (1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one?
The canonical SMILES for (1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one is C=C1C(=O)[C@]2(C)CCC[C@H]1[C@H]2Cl.
What is the InChIKey of (1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one?
The InChIKey is ARZADPKNCZMHPX-NQMVMOMDSA-N. The full InChI is InChI=1S/C10H13ClO/c1-6-7-4-3-5-10(2,8(7)11)9(6)12/h7-8H,1,3-5H2,2H3/t7-,8-,10-/m1/s1.
What are the key properties of (1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one?
(1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one has a molecular weight of 184.67 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one is sourced from PubChem (CID 10631374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).