(15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride

C18H15ClO — CID 102060619

IUPAC(15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride
SMILESC[C@]1(C(=O)Cl)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C18H15ClO/c1-18(17(19)20)10-15-11-6-2-4-8-13(11)16(18)14-9-5-3-7-12(14)15/h2-9,15-16H,10H2,1H3/t15?,16?,18-/m0/s1
InChIKeyYPSXHCFSCCJWBX-HTWSVDAQSA-N
MW282.77 g/mol
LogP4.44
Rot. Bonds1

About (15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride

(15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride (PubChem CID 102060619) has the molecular formula C18H15ClO and a molecular weight of 282.77 g/mol. Its IUPAC name is (15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride.

Molecular Properties

Compound Name(15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride
PubChem CID102060619
Molecular FormulaC18H15ClO
Molecular Weight282.77 g/mol
Exact Mass282.08
IUPAC Name(15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride
SMILESC[C@]1(C(=O)Cl)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C18H15ClO/c1-18(17(19)20)10-15-11-6-2-4-8-13(11)16(18)14-9-5-3-7-12(14)15/h2-9,15-16H,10H2,1H3/t15?,16?,18-/m0/s1
InChIKeyYPSXHCFSCCJWBX-HTWSVDAQSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride?
The IUPAC name of (15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride (CID 102060619) is (15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride.
What is the SMILES notation for (15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride?
The canonical SMILES for (15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride is C[C@]1(C(=O)Cl)CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of (15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride?
The InChIKey is YPSXHCFSCCJWBX-HTWSVDAQSA-N. The full InChI is InChI=1S/C18H15ClO/c1-18(17(19)20)10-15-11-6-2-4-8-13(11)16(18)14-9-5-3-7-12(14)15/h2-9,15-16H,10H2,1H3/t15?,16?,18-/m0/s1.
What are the key properties of (15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride?
(15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride has a molecular weight of 282.77 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride is sourced from PubChem (CID 102060619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).