methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(methylsulfonyloxymethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C35H44ClNO7S — CID 166665983

About methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(methylsulfonyloxymethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(methylsulfonyloxymethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 166665983) has the molecular formula C35H44ClNO7S and a molecular weight of 658.26 g/mol. Its IUPAC name is methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(methylsulfonyloxymethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(methylsulfonyloxymethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 166665983
• Molecular Formula: C35H44ClNO7S
• Molecular Weight: 658.26 g/mol
• Exact Mass: 657.25
• IUPAC Name: methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(methylsulfonyloxymethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](OC)C1=CC[C@H](COS(C)(=O)=O)CC1)CC1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C35H44ClNO7S/c1-41-33(24-8-6-23(7-9-24)20-44-45(3,39)40)29-13-10-27(29)19-37-21-35(16-4-5-25-17-28(36)12-14-30(25)35)22-43-32-15-11-26(18-31(32)37)34(38)42-2/h8,11-12,14-15,17-18,23,27,29,33H,4-7,9-10,13,16,19-22H2,1-3H3/t23-,27-,29+,33-,35?/m0/s1
• InChIKey: WRABBASPYKBHRI-ZQNVVDAJSA-N
• XLogP: 6.34
• TPSA: 91.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.26
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(methylsulfonyloxymethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The IUPAC name of methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(methylsulfonyloxymethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 166665983) is methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(methylsulfonyloxymethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

What is the SMILES notation for methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(methylsulfonyloxymethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The canonical SMILES for methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(methylsulfonyloxymethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](OC)C1=CC[C@H](COS(C)(=O)=O)CC1)CC1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(methylsulfonyloxymethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The InChIKey is WRABBASPYKBHRI-ZQNVVDAJSA-N. The full InChI is InChI=1S/C35H44ClNO7S/c1-41-33(24-8-6-23(7-9-24)20-44-45(3,39)40)29-13-10-27(29)19-37-21-35(16-4-5-25-17-28(36)12-14-30(25)35)22-43-32-15-11-26(18-31(32)37)34(38)42-2/h8,11-12,14-15,17-18,23,27,29,33H,4-7,9-10,13,16,19-22H2,1-3H3/t23-,27-,29+,33-,35?/m0/s1.

What are the key properties of methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(methylsulfonyloxymethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(methylsulfonyloxymethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 658.26 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(methylsulfonyloxymethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 166665983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).