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

C33H40ClNO4 — CID 157176187

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

(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-methoxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol (PubChem CID 157176187) has the molecular formula C33H40ClNO4 and a molecular weight of 550.14 g/mol. Its IUPAC name is (2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-methoxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol.

Molecular Properties

• Compound Name: (2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-methoxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol
• PubChem CID: 157176187
• Molecular Formula: C33H40ClNO4
• Molecular Weight: 550.14 g/mol
• Exact Mass: 549.26
• IUPAC Name: (2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-methoxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol
• SMILES: C=C[C@@]1(O)CCO[C@@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)OC)cc32)C1
• InChI: InChI=1S/C33H40ClNO4/c1-4-33(36)14-15-38-31(18-33)27-10-7-25(27)19-35-20-32(13-5-6-24-16-26(34)9-11-28(24)32)21-39-30-12-8-23(17-29(30)35)22(2)37-3/h4,8-9,11-12,16-17,25,27,31,36H,1-2,5-7,10,13-15,18-21H2,3H3/t25-,27+,31+,32-,33+/m0/s1
• InChIKey: AJWCFVPLSRGKRX-CNXNEEMFSA-N
• XLogP: 6.55
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.14
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-methoxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol (CID 157176187) is (2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-methoxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol.

What is the SMILES notation for (2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-methoxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol?

The canonical SMILES for (2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-methoxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol is C=C[C@@]1(O)CCO[C@@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)OC)cc32)C1.

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

The InChIKey is AJWCFVPLSRGKRX-CNXNEEMFSA-N. The full InChI is InChI=1S/C33H40ClNO4/c1-4-33(36)14-15-38-31(18-33)27-10-7-25(27)19-35-20-32(13-5-6-24-16-26(34)9-11-28(24)32)21-39-30-12-8-23(17-29(30)35)22(2)37-3/h4,8-9,11-12,16-17,25,27,31,36H,1-2,5-7,10,13-15,18-21H2,3H3/t25-,27+,31+,32-,33+/m0/s1.

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

(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-methoxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol has a molecular weight of 550.14 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-methoxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol is sourced from PubChem (CID 157176187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).