tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C42H48ClNO6 — CID 168858405

About tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 168858405) has the molecular formula C42H48ClNO6 and a molecular weight of 698.30 g/mol. Its IUPAC name is tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 168858405
• Molecular Formula: C42H48ClNO6
• Molecular Weight: 698.30 g/mol
• Exact Mass: 697.32
• IUPAC Name: tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](O)C1=C[C@H](CCOC(=O)c3ccccc3)C1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C42H48ClNO6/c1-41(2,3)50-40(47)30-12-16-37-36(23-30)44(25-42(26-49-37)18-7-10-29-22-33(43)13-15-35(29)42)24-31-11-14-34(31)38(45)32-20-27(21-32)17-19-48-39(46)28-8-5-4-6-9-28/h4-6,8-9,12-13,15-16,20,22-23,27,31,34,38,45H,7,10-11,14,17-19,21,24-26H2,1-3H3/t27-,31-,34+,38-,42-/m0/s1
• InChIKey: ZDGRCDNGCSOZFT-AYUYTABVSA-N
• XLogP: 8.35
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.30
LogP ≤ 5	8.35
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 tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The IUPAC name of tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 168858405) is tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

What is the SMILES notation for tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The canonical SMILES for tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is CC(C)(C)OC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](O)C1=C[C@H](CCOC(=O)c3ccccc3)C1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The InChIKey is ZDGRCDNGCSOZFT-AYUYTABVSA-N. The full InChI is InChI=1S/C42H48ClNO6/c1-41(2,3)50-40(47)30-12-16-37-36(23-30)44(25-42(26-49-37)18-7-10-29-22-33(43)13-15-35(29)42)24-31-11-14-34(31)38(45)32-20-27(21-32)17-19-48-39(46)28-8-5-4-6-9-28/h4-6,8-9,12-13,15-16,20,22-23,27,31,34,38,45H,7,10-11,14,17-19,21,24-26H2,1-3H3/t27-,31-,34+,38-,42-/m0/s1.

What are the key properties of tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 698.30 g/mol, XLogP of 8.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 168858405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).