8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate

C36H39Cl2NO8 — CID 142598305

IUPAC8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)CC(c1ccc(OC(COC(C)=O)c2ccc(Cl)c(Cl)c2)cc1)CCO3
InChIInChI=1S/C36H39Cl2NO8/c1-21(40)45-20-33(24-8-11-29(37)30(38)16-24)46-28-9-6-22(7-10-28)23-12-13-44-32-18-25-17-31(34(41)43-5)39(35(42)47-36(2,3)4)19-27(25)15-26(32)14-23/h6-11,15-16,18,23,31,33H,12-14,17,19-20H2,1-5H3/t23?,31-,33?/m0/s1
InChIKeyKGZYDXLDZXWKQH-MBOZEEDYSA-N
MW684.61 g/mol
LogP7.62
Rot. Bonds7

About 8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate

8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate (PubChem CID 142598305) has the molecular formula C36H39Cl2NO8 and a molecular weight of 684.61 g/mol. Its IUPAC name is 8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate
PubChem CID142598305
Molecular FormulaC36H39Cl2NO8
Molecular Weight684.61 g/mol
Exact Mass683.21
IUPAC Name8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)CC(c1ccc(OC(COC(C)=O)c2ccc(Cl)c(Cl)c2)cc1)CCO3
InChIInChI=1S/C36H39Cl2NO8/c1-21(40)45-20-33(24-8-11-29(37)30(38)16-24)46-28-9-6-22(7-10-28)23-12-13-44-32-18-25-17-31(34(41)43-5)39(35(42)47-36(2,3)4)19-27(25)15-26(32)14-23/h6-11,15-16,18,23,31,33H,12-14,17,19-20H2,1-5H3/t23?,31-,33?/m0/s1
InChIKeyKGZYDXLDZXWKQH-MBOZEEDYSA-N
XLogP7.62
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.61
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate (CID 142598305) is 8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate is COC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)CC(c1ccc(OC(COC(C)=O)c2ccc(Cl)c(Cl)c2)cc1)CCO3.
What is the InChIKey of 8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate?
The InChIKey is KGZYDXLDZXWKQH-MBOZEEDYSA-N. The full InChI is InChI=1S/C36H39Cl2NO8/c1-21(40)45-20-33(24-8-11-29(37)30(38)16-24)46-28-9-6-22(7-10-28)23-12-13-44-32-18-25-17-31(34(41)43-5)39(35(42)47-36(2,3)4)19-27(25)15-26(32)14-23/h6-11,15-16,18,23,31,33H,12-14,17,19-20H2,1-5H3/t23?,31-,33?/m0/s1.
What are the key properties of 8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate?
8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate has a molecular weight of 684.61 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate is sourced from PubChem (CID 142598305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).