[(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

C30H20Cl2O4 — CID 170673852

IUPAC[(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
SMILESO=C(OC1C(OC(=O)c2ccccc2)[C@H]2c3cccc(Cl)c3[C@H]1c1cccc(Cl)c12)c1ccccc1
InChIInChI=1S/C30H20Cl2O4/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?
InChIKeyOONXKBDVXJPFTO-YBUAWYOBSA-N
MW515.39 g/mol
LogP7.04
Rot. Bonds4

About [(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

[(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 (PubChem CID 170673852) has the molecular formula C30H20Cl2O4 and a molecular weight of 515.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170673852
Molecular FormulaC30H20Cl2O4
Molecular Weight515.39 g/mol
Exact Mass514.07
IUPAC Name[(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
SMILESO=C(OC1C(OC(=O)c2ccccc2)[C@H]2c3cccc(Cl)c3[C@H]1c1cccc(Cl)c12)c1ccccc1
InChIInChI=1S/C30H20Cl2O4/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?
InChIKeyOONXKBDVXJPFTO-YBUAWYOBSA-N
XLogP7.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.39
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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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-difluoro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] benzoate
CID 170673882
[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
(1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate
CID 101140258
[(4S)-3-benzoyloxy-5,8-dichloro-4-(3,6-dichloro-2-methylphenyl)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195753
(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
(16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate
CID 170674204
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(OC1C(OC(=O)c2ccccc2)[C@H]2c3cccc(Cl)c3[C@H]1c1cccc(Cl)c12)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is OONXKBDVXJPFTO-YBUAWYOBSA-N. The full InChI is InChI=1S/C30H20Cl2O4/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-dichloro-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-dichloro-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 515.39 g/mol, XLogP of 7.04, 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-dichloro-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 170673852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).