[12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate

C30H28O4S — CID 174180333

IUPAC[12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate
SMILESCSc1ccc(C(=O)OC2C3CC(C2OC(=O)c2ccc(C)cc2)C2c4ccccc4CC32)cc1
InChIInChI=1S/C30H28O4S/c1-17-7-9-18(10-8-17)29(31)34-28-25-16-24(23-15-20-5-3-4-6-22(20)26(23)25)27(28)33-30(32)19-11-13-21(35-2)14-12-19/h3-14,23-28H,15-16H2,1-2H3
InChIKeyACZIBHVMNQQKOR-UHFFFAOYSA-N
MW484.62 g/mol
LogP6.07
Rot. Bonds5

About [12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate

[12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate (PubChem CID 174180333) has the molecular formula C30H28O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is [12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate.

Molecular Properties

Compound Name[12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate
PubChem CID174180333
Molecular FormulaC30H28O4S
Molecular Weight484.62 g/mol
Exact Mass484.17
IUPAC Name[12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate
SMILESCSc1ccc(C(=O)OC2C3CC(C2OC(=O)c2ccc(C)cc2)C2c4ccccc4CC32)cc1
InChIInChI=1S/C30H28O4S/c1-17-7-9-18(10-8-17)29(31)34-28-25-16-24(23-15-20-5-3-4-6-22(20)26(23)25)27(28)33-30(32)19-11-13-21(35-2)14-12-19/h3-14,23-28H,15-16H2,1-2H3
InChIKeyACZIBHVMNQQKOR-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate?
The IUPAC name of [12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate (CID 174180333) is [12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate.
What is the SMILES notation for [12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate?
The canonical SMILES for [12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate is CSc1ccc(C(=O)OC2C3CC(C2OC(=O)c2ccc(C)cc2)C2c4ccccc4CC32)cc1.
What is the InChIKey of [12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate?
The InChIKey is ACZIBHVMNQQKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O4S/c1-17-7-9-18(10-8-17)29(31)34-28-25-16-24(23-15-20-5-3-4-6-22(20)26(23)25)27(28)33-30(32)19-11-13-21(35-2)14-12-19/h3-14,23-28H,15-16H2,1-2H3.
What are the key properties of [12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate?
[12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate has a molecular weight of 484.62 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate is sourced from PubChem (CID 174180333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).