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

C35H42ClNO6 — CID 158137186

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

methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 158137186) has the molecular formula C35H42ClNO6 and a molecular weight of 608.18 g/mol. Its IUPAC name is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 158137186
• Molecular Formula: C35H42ClNO6
• Molecular Weight: 608.18 g/mol
• Exact Mass: 607.27
• IUPAC Name: methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: CCOC(=O)[C@H]1CC=C([C@@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)OC)cc32)CC1
• InChI: InChI=1S/C35H42ClNO6/c1-3-42-34(40)23-8-6-22(7-9-23)32(38)28-13-10-26(28)19-37-20-35(16-4-5-24-17-27(36)12-14-29(24)35)21-43-31-15-11-25(18-30(31)37)33(39)41-2/h6,11-12,14-15,17-18,23,26,28,32,38H,3-5,7-10,13,16,19-21H2,1-2H3/t23-,26-,28+,32+,35-/m0/s1
• InChIKey: SILLJNJRKQSRNK-VSMSSIDOSA-N
• XLogP: 6.28
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.18
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 158137186) is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]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 (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The canonical SMILES for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is CCOC(=O)[C@H]1CC=C([C@@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)OC)cc32)CC1.

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

The InChIKey is SILLJNJRKQSRNK-VSMSSIDOSA-N. The full InChI is InChI=1S/C35H42ClNO6/c1-3-42-34(40)23-8-6-22(7-9-23)32(38)28-13-10-26(28)19-37-20-35(16-4-5-24-17-27(36)12-14-29(24)35)21-43-31-15-11-25(18-30(31)37)33(39)41-2/h6,11-12,14-15,17-18,23,26,28,32,38H,3-5,7-10,13,16,19-21H2,1-2H3/t23-,26-,28+,32+,35-/m0/s1.

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

methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 608.18 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 158137186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).