3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate

C27H27NO8S — CID 102077800

IUPAC3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate
SMILESCCOC(=O)C1Cc2cc3cc(C(=O)OC)c(C(=O)OC)cc3cc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H27NO8S/c1-5-36-27(31)24-14-19-10-17-12-22(25(29)34-3)23(26(30)35-4)13-18(17)11-20(19)15-28(24)37(32,33)21-8-6-16(2)7-9-21/h6-13,24H,5,14-15H2,1-4H3
InChIKeySNCAAHFSOJWLMP-UHFFFAOYSA-N
MW525.58 g/mol
LogP3.40
Rot. Bonds6

About 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate

3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate (PubChem CID 102077800) has the molecular formula C27H27NO8S and a molecular weight of 525.58 g/mol. Its IUPAC name is 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate.

Molecular Properties

Compound Name3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate
PubChem CID102077800
Molecular FormulaC27H27NO8S
Molecular Weight525.58 g/mol
Exact Mass525.15
IUPAC Name3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate
SMILESCCOC(=O)C1Cc2cc3cc(C(=O)OC)c(C(=O)OC)cc3cc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H27NO8S/c1-5-36-27(31)24-14-19-10-17-12-22(25(29)34-3)23(26(30)35-4)13-18(17)11-20(19)15-28(24)37(32,33)21-8-6-16(2)7-9-21/h6-13,24H,5,14-15H2,1-4H3
InChIKeySNCAAHFSOJWLMP-UHFFFAOYSA-N
XLogP3.40
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate?
The IUPAC name of 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate (CID 102077800) is 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate.
What is the SMILES notation for 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate?
The canonical SMILES for 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate is CCOC(=O)C1Cc2cc3cc(C(=O)OC)c(C(=O)OC)cc3cc2CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate?
The InChIKey is SNCAAHFSOJWLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO8S/c1-5-36-27(31)24-14-19-10-17-12-22(25(29)34-3)23(26(30)35-4)13-18(17)11-20(19)15-28(24)37(32,33)21-8-6-16(2)7-9-21/h6-13,24H,5,14-15H2,1-4H3.
What are the key properties of 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate?
3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate has a molecular weight of 525.58 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate is sourced from PubChem (CID 102077800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).