1-O-tert-butyl 5-O-methyl (2R)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate

C68H88Cl2N2O10 — CID 162194701

About 1-O-tert-butyl 5-O-methyl (2R)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate

1-O-tert-butyl 5-O-methyl (2R)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate (PubChem CID 162194701) has the molecular formula C68H88Cl2N2O10 and a molecular weight of 1164.36 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl (2R)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 5-O-methyl (2R)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate
• PubChem CID: 162194701
• Molecular Formula: C68H88Cl2N2O10
• Molecular Weight: 1164.36 g/mol
• Exact Mass: 1162.58
• IUPAC Name: 1-O-tert-butyl 5-O-methyl (2R)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate
• SMILES: C=CCCCCN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc([C@@H](CCC(=O)OC)C(=O)OC(C)(C)C)cc21.C=CCCCCN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc([C@H](CCC(=O)OC)C(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/2C34H44ClNO5/c2*1-6-7-8-9-19-36-22-34(18-10-11-25-20-26(35)13-15-28(25)34)23-40-30-16-12-24(21-29(30)36)27(14-17-31(37)39-5)32(38)41-33(2,3)4/h2*6,12-13,15-16,20-21,27H,1,7-11,14,17-19,22-23H2,2-5H3/t27-,34+;27-,34-/m10/s1
• InChIKey: ZQUBTRSFAOYTHQ-WYJIWQBISA-N
• XLogP: 15.10
• TPSA: 130.14 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.36
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (2R)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate?

The IUPAC name of 1-O-tert-butyl 5-O-methyl (2R)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate (CID 162194701) is 1-O-tert-butyl 5-O-methyl (2R)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate.

What is the SMILES notation for 1-O-tert-butyl 5-O-methyl (2R)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate?

The canonical SMILES for 1-O-tert-butyl 5-O-methyl (2R)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate is C=CCCCCN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc([C@@H](CCC(=O)OC)C(=O)OC(C)(C)C)cc21.C=CCCCCN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc([C@H](CCC(=O)OC)C(=O)OC(C)(C)C)cc21.

What is the InChIKey of 1-O-tert-butyl 5-O-methyl (2R)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate?

The InChIKey is ZQUBTRSFAOYTHQ-WYJIWQBISA-N. The full InChI is InChI=1S/2C34H44ClNO5/c2*1-6-7-8-9-19-36-22-34(18-10-11-25-20-26(35)13-15-28(25)34)23-40-30-16-12-24(21-29(30)36)27(14-17-31(37)39-5)32(38)41-33(2,3)4/h2*6,12-13,15-16,20-21,27H,1,7-11,14,17-19,22-23H2,2-5H3/t27-,34+;27-,34-/m10/s1.

What are the key properties of 1-O-tert-butyl 5-O-methyl (2R)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate?

1-O-tert-butyl 5-O-methyl (2R)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate has a molecular weight of 1164.36 g/mol, XLogP of 15.10, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 5-O-methyl (2R)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate is sourced from PubChem (CID 162194701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).