[(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

C30H20F2O4 — CID 170673882

IUPAC[(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
SMILESO=C(OC1C(OC(=O)c2ccccc2)[C@H]2c3cccc(F)c3[C@H]1c1cccc(F)c12)c1ccccc1
InChIInChI=1S/C30H20F2O4/c31-21-15-8-14-20-23(21)25-19-13-7-16-22(32)24(19)26(20)28(36-30(34)18-11-5-2-6-12-18)27(25)35-29(33)17-9-3-1-4-10-17/h1-16,25-28H/t25-,26+,27?,28?
InChIKeyNFYNYERTCZRHSK-YBUAWYOBSA-N
MW482.48 g/mol
LogP6.01
Rot. Bonds4

About [(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

[(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 (PubChem CID 170673882) has the molecular formula C30H20F2O4 and a molecular weight of 482.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170673882
Molecular FormulaC30H20F2O4
Molecular Weight482.48 g/mol
Exact Mass482.13
IUPAC Name[(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
SMILESO=C(OC1C(OC(=O)c2ccccc2)[C@H]2c3cccc(F)c3[C@H]1c1cccc(F)c12)c1ccccc1
InChIInChI=1S/C30H20F2O4/c31-21-15-8-14-20-23(21)25-19-13-7-16-22(32)24(19)26(20)28(36-30(34)18-11-5-2-6-12-18)27(25)35-29(33)17-9-3-1-4-10-17/h1-16,25-28H/t25-,26+,27?,28?
InChIKeyNFYNYERTCZRHSK-YBUAWYOBSA-N
XLogP6.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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,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,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
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182827
[(1S,8S)-16-benzoyloxy-3,6,10-tritert-butyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaenyl] benzoate
CID 170674139
(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,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(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
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,5,8-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182847
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(OC1C(OC(=O)c2ccccc2)[C@H]2c3cccc(F)c3[C@H]1c1cccc(F)c12)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is NFYNYERTCZRHSK-YBUAWYOBSA-N. The full InChI is InChI=1S/C30H20F2O4/c31-21-15-8-14-20-23(21)25-19-13-7-16-22(32)24(19)26(20)28(36-30(34)18-11-5-2-6-12-18)27(25)35-29(33)17-9-3-1-4-10-17/h1-16,25-28H/t25-,26+,27?,28?.
What are the key properties of [(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?
[(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 has a molecular weight of 482.48 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170673882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).