[(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate

C38H40O4 — CID 170673921

IUPAC[(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC2C(OC(=O)c3c(C)cc(C)cc3C)[C@@H](C)c3ccccc3[C@@H]2c2ccccc2C)c(C)c1
InChIInChI=1S/C38H40O4/c1-21-17-24(4)32(25(5)18-21)37(39)41-35-28(8)30-15-11-12-16-31(30)34(29-14-10-9-13-23(29)3)36(35)42-38(40)33-26(6)19-22(2)20-27(33)7/h9-20,28,34-36H,1-8H3/t28-,34-,35?,36?/m0/s1
InChIKeyODWOTICTULMIPI-BOXDMETGSA-N
MW560.73 g/mol
LogP8.55
Rot. Bonds5

About [(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate

[(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate (PubChem CID 170673921) has the molecular formula C38H40O4 and a molecular weight of 560.73 g/mol. Its IUPAC name is [(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate
PubChem CID170673921
Molecular FormulaC38H40O4
Molecular Weight560.73 g/mol
Exact Mass560.29
IUPAC Name[(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC2C(OC(=O)c3c(C)cc(C)cc3C)[C@@H](C)c3ccccc3[C@@H]2c2ccccc2C)c(C)c1
InChIInChI=1S/C38H40O4/c1-21-17-24(4)32(25(5)18-21)37(39)41-35-28(8)30-15-11-12-16-31(30)34(29-14-10-9-13-23(29)3)36(35)42-38(40)33-26(6)19-22(2)20-27(33)7/h9-20,28,34-36H,1-8H3/t28-,34-,35?,36?/m0/s1
InChIKeyODWOTICTULMIPI-BOXDMETGSA-N
XLogP8.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate?
The IUPAC name of [(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate (CID 170673921) is [(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OC2C(OC(=O)c3c(C)cc(C)cc3C)[C@@H](C)c3ccccc3[C@@H]2c2ccccc2C)c(C)c1.
What is the InChIKey of [(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate?
The InChIKey is ODWOTICTULMIPI-BOXDMETGSA-N. The full InChI is InChI=1S/C38H40O4/c1-21-17-24(4)32(25(5)18-21)37(39)41-35-28(8)30-15-11-12-16-31(30)34(29-14-10-9-13-23(29)3)36(35)42-38(40)33-26(6)19-22(2)20-27(33)7/h9-20,28,34-36H,1-8H3/t28-,34-,35?,36?/m0/s1.
What are the key properties of [(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate?
[(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate has a molecular weight of 560.73 g/mol, XLogP of 8.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 170673921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).