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

C32H38ClNO4 — CID 158058142

About (2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)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-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol (PubChem CID 158058142) has the molecular formula C32H38ClNO4 and a molecular weight of 536.11 g/mol. Its IUPAC name is (2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)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-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol
• PubChem CID: 158058142
• Molecular Formula: C32H38ClNO4
• Molecular Weight: 536.11 g/mol
• Exact Mass: 535.25
• IUPAC Name: (2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)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)O)cc32)C1
• InChI: InChI=1S/C32H38ClNO4/c1-3-32(36)13-14-37-30(17-32)26-9-6-24(26)18-34-19-31(12-4-5-23-15-25(33)8-10-27(23)31)20-38-29-11-7-22(21(2)35)16-28(29)34/h3,7-8,10-11,15-16,24,26,30,35-36H,1-2,4-6,9,12-14,17-20H2/t24-,26+,30+,31-,32+/m0/s1
• InChIKey: NJMRMKNZFHQCSX-JVTDYXMISA-N
• XLogP: 6.46
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.11
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
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-hydroxyethenyl)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-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol (CID 158058142) is (2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)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-hydroxyethenyl)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-hydroxyethenyl)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)O)cc32)C1.

What is the InChIKey of (2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)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 NJMRMKNZFHQCSX-JVTDYXMISA-N. The full InChI is InChI=1S/C32H38ClNO4/c1-3-32(36)13-14-37-30(17-32)26-9-6-24(26)18-34-19-31(12-4-5-23-15-25(33)8-10-27(23)31)20-38-29-11-7-22(21(2)35)16-28(29)34/h3,7-8,10-11,15-16,24,26,30,35-36H,1-2,4-6,9,12-14,17-20H2/t24-,26+,30+,31-,32+/m0/s1.

What are the key properties of (2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)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-hydroxyethenyl)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 536.11 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 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-hydroxyethenyl)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 158058142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).