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

C31H38ClNO4 — CID 118910319

About methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]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-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 118910319) has the molecular formula C31H38ClNO4 and a molecular weight of 524.10 g/mol. Its IUPAC name is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]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-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 118910319
• Molecular Formula: C31H38ClNO4
• Molecular Weight: 524.10 g/mol
• Exact Mass: 523.25
• IUPAC Name: methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: CCC/C=C/[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C31H38ClNO4/c1-3-4-5-8-28(34)25-12-9-23(25)18-33-19-31(15-6-7-21-16-24(32)11-13-26(21)31)20-37-29-14-10-22(17-27(29)33)30(35)36-2/h5,8,10-11,13-14,16-17,23,25,28,34H,3-4,6-7,9,12,15,18-20H2,1-2H3/b8-5+/t23-,25+,28-,31-/m0/s1
• InChIKey: BOAXYJGEVGEFQR-XOEFBKCOSA-N
• XLogP: 6.34
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.10
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(E,1S)-1-hydroxyhex-2-enyl]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-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 118910319) is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]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-[(E,1S)-1-hydroxyhex-2-enyl]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-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is CCC/C=C/[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC)cc21.

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

The InChIKey is BOAXYJGEVGEFQR-XOEFBKCOSA-N. The full InChI is InChI=1S/C31H38ClNO4/c1-3-4-5-8-28(34)25-12-9-23(25)18-33-19-31(15-6-7-21-16-24(32)11-13-26(21)31)20-37-29-14-10-22(17-27(29)33)30(35)36-2/h5,8,10-11,13-14,16-17,23,25,28,34H,3-4,6-7,9,12,15,18-20H2,1-2H3/b8-5+/t23-,25+,28-,31-/m0/s1.

What are the key properties of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]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-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 524.10 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 118910319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).