[(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

C42H46O4 — CID 170674139

IUPAC[(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
SMILESCC(C)(C)c1cccc2c1[C@H]1c3c(C(C)(C)C)ccc(C(C)(C)C)c3[C@H]2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C42H46O4/c1-40(2,3)28-22-16-21-27-31(28)35-34-30(42(7,8)9)24-23-29(41(4,5)6)33(34)32(27)36(45-38(43)25-17-12-10-13-18-25)37(35)46-39(44)26-19-14-11-15-20-26/h10-24,32,35-37H,1-9H3/t32-,35-,36?,37?/m0/s1
InChIKeyGWWVJYAHTCJCGN-UCRVEASKSA-N
MW614.83 g/mol
LogP9.62
Rot. Bonds4

About [(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

[(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 (PubChem CID 170674139) has the molecular formula C42H46O4 and a molecular weight of 614.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170674139
Molecular FormulaC42H46O4
Molecular Weight614.83 g/mol
Exact Mass614.34
IUPAC Name[(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
SMILESCC(C)(C)c1cccc2c1[C@H]1c3c(C(C)(C)C)ccc(C(C)(C)C)c3[C@H]2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C42H46O4/c1-40(2,3)28-22-16-21-27-31(28)35-34-30(42(7,8)9)24-23-29(41(4,5)6)33(34)32(27)36(45-38(43)25-17-12-10-13-18-25)37(35)46-39(44)26-19-14-11-15-20-26/h10-24,32,35-37H,1-9H3/t32-,35-,36?,37?/m0/s1
InChIKeyGWWVJYAHTCJCGN-UCRVEASKSA-N
XLogP9.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 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
[(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
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182827
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,5,8-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182847
(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
(2-tert-butylphenyl) benzoate
CID 734595
[(4S)-3-benzoyloxy-5,8-dichloro-4-(3,6-dichloro-2-methylphenyl)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195753
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195754
[(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
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)c1cccc2c1[C@H]1c3c(C(C)(C)C)ccc(C(C)(C)C)c3[C@H]2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is GWWVJYAHTCJCGN-UCRVEASKSA-N. The full InChI is InChI=1S/C42H46O4/c1-40(2,3)28-22-16-21-27-31(28)35-34-30(42(7,8)9)24-23-29(41(4,5)6)33(34)32(27)36(45-38(43)25-17-12-10-13-18-25)37(35)46-39(44)26-19-14-11-15-20-26/h10-24,32,35-37H,1-9H3/t32-,35-,36?,37?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 614.83 g/mol, XLogP of 9.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170674139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).