(16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate

C30H21ClO4 — CID 170674204

IUPAC(16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate
SMILESO=C(OC1C2c3ccccc3C(Cl)(c3ccccc32)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H21ClO4/c31-30-23-17-9-7-15-21(23)25(22-16-8-10-18-24(22)30)26(34-28(32)19-11-3-1-4-12-19)27(30)35-29(33)20-13-5-2-6-14-20/h1-18,25-27H
InChIKeyJMFASWUBYJPMAU-UHFFFAOYSA-N
MW480.95 g/mol
LogP6.08
Rot. Bonds4

About (16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate

(16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate (PubChem CID 170674204) has the molecular formula C30H21ClO4 and a molecular weight of 480.95 g/mol. Its IUPAC name is (16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate.

Molecular Properties

Compound Name(16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate
PubChem CID170674204
Molecular FormulaC30H21ClO4
Molecular Weight480.95 g/mol
Exact Mass480.11
IUPAC Name(16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate
SMILESO=C(OC1C2c3ccccc3C(Cl)(c3ccccc32)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H21ClO4/c31-30-23-17-9-7-15-21(23)25(22-16-8-10-18-24(22)30)26(34-28(32)19-11-3-1-4-12-19)27(30)35-29(33)20-13-5-2-6-14-20/h1-18,25-27H
InChIKeyJMFASWUBYJPMAU-UHFFFAOYSA-N
XLogP6.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.95
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170936691
[(1R,11S)-10-benzoyloxy-11-iodo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
CID 170936773
[(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
CID 174195609
[(1R,8S)-16-benzoyloxy-3,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] benzoate
CID 170673852
[(1R)-10-benzoyloxy-11-methylphosphanyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
CID 174195607
[(1R,8S)-16-benzoyloxy-3,10-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170674422
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,8S)-16-benzoyloxy-3,10-difluoro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] benzoate
CID 170673882
(16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate
CID 174182960
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047

Frequently Asked Questions

What is the IUPAC name of (16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate?
The IUPAC name of (16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate (CID 170674204) is (16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate.
What is the SMILES notation for (16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate?
The canonical SMILES for (16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate is O=C(OC1C2c3ccccc3C(Cl)(c3ccccc32)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate?
The InChIKey is JMFASWUBYJPMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClO4/c31-30-23-17-9-7-15-21(23)25(22-16-8-10-18-24(22)30)26(34-28(32)19-11-3-1-4-12-19)27(30)35-29(33)20-13-5-2-6-14-20/h1-18,25-27H.
What are the key properties of (16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate?
(16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate has a molecular weight of 480.95 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate is sourced from PubChem (CID 170674204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).