(2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one

C15H19ClO — CID 162411346

IUPAC(2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one
SMILESO=C1C=C2CCCC[C@@H]2C2=CC[C@H](Cl)C[C@@H]1C2
InChIInChI=1S/C15H19ClO/c16-13-6-5-11-7-12(8-13)15(17)9-10-3-1-2-4-14(10)11/h5,9,12-14H,1-4,6-8H2/t12-,13-,14-/m0/s1
InChIKeyWKKWOMOHQSRSRA-IHRRRGAJSA-N
MW250.77 g/mol
LogP4.02
Rot. Bonds

About (2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one

(2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one (PubChem CID 162411346) has the molecular formula C15H19ClO and a molecular weight of 250.77 g/mol. Its IUPAC name is (2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one.

Molecular Properties

Compound Name(2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one
PubChem CID162411346
Molecular FormulaC15H19ClO
Molecular Weight250.77 g/mol
Exact Mass250.11
IUPAC Name(2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one
SMILESO=C1C=C2CCCC[C@@H]2C2=CC[C@H](Cl)C[C@@H]1C2
InChIInChI=1S/C15H19ClO/c16-13-6-5-11-7-12(8-13)15(17)9-10-3-1-2-4-14(10)11/h5,9,12-14H,1-4,6-8H2/t12-,13-,14-/m0/s1
InChIKeyWKKWOMOHQSRSRA-IHRRRGAJSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate
CID 177414773
1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone
CID 20659560
2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid
CID 23008857
(7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one
CID 11041249
3-methyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one
CID 18402284
bicyclo[3.2.0]hept-1(7)-ene
CID 86002949
(1E)-1-cyclohexylcyclododecene
CID 139760943
(1E)-1-cyclohexylcyclodecene
CID 139760930
15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
CID 162885239
bicyclo[2.2.1]hept-3-en-2-one
CID 175394902
3-ethyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one
CID 18402424
1-propan-2-yl-4,5,6,7,8,9,10,10a-octahydro-1H-cyclopenta[9]annulen-2-one
CID 18402396

Frequently Asked Questions

What is the IUPAC name of (2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one?
The IUPAC name of (2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one (CID 162411346) is (2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one.
What is the SMILES notation for (2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one?
The canonical SMILES for (2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one is O=C1C=C2CCCC[C@@H]2C2=CC[C@H](Cl)C[C@@H]1C2.
What is the InChIKey of (2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one?
The InChIKey is WKKWOMOHQSRSRA-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H19ClO/c16-13-6-5-11-7-12(8-13)15(17)9-10-3-1-2-4-14(10)11/h5,9,12-14H,1-4,6-8H2/t12-,13-,14-/m0/s1.
What are the key properties of (2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one?
(2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one has a molecular weight of 250.77 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one is sourced from PubChem (CID 162411346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).