[(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

C31H21IO4 — CID 170936773

IUPAC[(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
SMILESO=C(OC1C2c3ccccc3[C@@]23c2ccccc2[C@@]3(I)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H21IO4/c32-31-24-18-10-9-17-23(24)30(31)22-16-8-7-15-21(22)25(30)26(35-28(33)19-11-3-1-4-12-19)27(31)36-29(34)20-13-5-2-6-14-20/h1-18,25-27H/t25?,26?,27?,30-,31-/m1/s1
InChIKeyGWDGJMUTPYEODY-CATRAHEQSA-N
MW584.41 g/mol
LogP6.18
Rot. Bonds4

About [(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

[(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 (PubChem CID 170936773) has the molecular formula C31H21IO4 and a molecular weight of 584.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170936773
Molecular FormulaC31H21IO4
Molecular Weight584.41 g/mol
Exact Mass584.05
IUPAC Name[(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
SMILESO=C(OC1C2c3ccccc3[C@@]23c2ccccc2[C@@]3(I)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H21IO4/c32-31-24-18-10-9-17-23(24)30(31)22-16-8-7-15-21(22)25(30)26(35-28(33)19-11-3-1-4-12-19)27(31)36-29(34)20-13-5-2-6-14-20/h1-18,25-27H/t25?,26?,27?,30-,31-/m1/s1
InChIKeyGWDGJMUTPYEODY-CATRAHEQSA-N
XLogP6.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.41
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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)-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
[(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
(16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate
CID 170674204
[(1R,11R)-10-benzoyloxy-13-fluoro-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaenyl] benzoate
CID 170936727
[(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
CID 170936760
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(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
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(OC1C2c3ccccc3[C@@]23c2ccccc2[C@@]3(I)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is GWDGJMUTPYEODY-CATRAHEQSA-N. The full InChI is InChI=1S/C31H21IO4/c32-31-24-18-10-9-17-23(24)30(31)22-16-8-7-15-21(22)25(30)26(35-28(33)19-11-3-1-4-12-19)27(31)36-29(34)20-13-5-2-6-14-20/h1-18,25-27H/t25?,26?,27?,30-,31-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 584.41 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170936773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).