[(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate

C35H36O6 — CID 174196017

IUPAC[(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC1C(OC(=O)c2ccccc2OC)C(c2ccccc2C)C2(C)C=CC=C[C@@H]2C1C
InChIInChI=1S/C35H36O6/c1-22-14-6-7-15-24(22)30-32(41-34(37)26-17-9-11-20-29(26)39-5)31(23(2)27-18-12-13-21-35(27,30)3)40-33(36)25-16-8-10-19-28(25)38-4/h6-21,23,27,30-32H,1-5H3/t23?,27-,30?,31?,32?,35?/m1/s1
InChIKeyKSSUREFQIKRSRQ-DOVBCICVSA-N
MW552.67 g/mol
LogP6.95
Rot. Bonds7

About [(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate

[(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate (PubChem CID 174196017) has the molecular formula C35H36O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is [(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate
PubChem CID174196017
Molecular FormulaC35H36O6
Molecular Weight552.67 g/mol
Exact Mass552.25
IUPAC Name[(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC1C(OC(=O)c2ccccc2OC)C(c2ccccc2C)C2(C)C=CC=C[C@@H]2C1C
InChIInChI=1S/C35H36O6/c1-22-14-6-7-15-24(22)30-32(41-34(37)26-17-9-11-20-29(26)39-5)31(23(2)27-18-12-13-21-35(27,30)3)40-33(36)25-16-8-10-19-28(25)38-4/h6-21,23,27,30-32H,1-5H3/t23?,27-,30?,31?,32?,35?/m1/s1
InChIKeyKSSUREFQIKRSRQ-DOVBCICVSA-N
XLogP6.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate?
The IUPAC name of [(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate (CID 174196017) is [(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate.
What is the SMILES notation for [(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate?
The canonical SMILES for [(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate is COc1ccccc1C(=O)OC1C(OC(=O)c2ccccc2OC)C(c2ccccc2C)C2(C)C=CC=C[C@@H]2C1C.
What is the InChIKey of [(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate?
The InChIKey is KSSUREFQIKRSRQ-DOVBCICVSA-N. The full InChI is InChI=1S/C35H36O6/c1-22-14-6-7-15-24(22)30-32(41-34(37)26-17-9-11-20-29(26)39-5)31(23(2)27-18-12-13-21-35(27,30)3)40-33(36)25-16-8-10-19-28(25)38-4/h6-21,23,27,30-32H,1-5H3/t23?,27-,30?,31?,32?,35?/m1/s1.
What are the key properties of [(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate?
[(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate has a molecular weight of 552.67 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate is sourced from PubChem (CID 174196017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).