4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate

C63H68O19 — CID 130217595

About 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate

4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate (PubChem CID 130217595) has the molecular formula C63H68O19 and a molecular weight of 1129.22 g/mol. Its IUPAC name is 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate
• PubChem CID: 130217595
• Molecular Formula: C63H68O19
• Molecular Weight: 1129.22 g/mol
• Exact Mass: 1128.44
• IUPAC Name: 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCCOC(=O)c1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc([C@@H]5CC5C(=O)c5ccc(C(=O)OCCCCOC(=O)C=C)cc5)c(C(=O)OCCCC)c4)CC3)cc2C(=O)OCCCC)cc1
• InChI: InChI=1S/C63H68O19/c1-5-9-31-78-62(72)51-37-46(27-29-48(51)49-39-50(49)56(66)40-15-17-41(18-16-40)57(67)76-35-13-11-33-74-54(64)7-3)80-59(69)43-23-25-44(26-24-43)60(70)81-47-28-30-53(52(38-47)63(73)79-32-10-6-2)82-61(71)45-21-19-42(20-22-45)58(68)77-36-14-12-34-75-55(65)8-4/h7-8,15-22,27-30,37-38,43-44,49-50H,3-6,9-14,23-26,31-36,39H2,1-2H3/t43?,44?,49-,50?/m0/s1
• InChIKey: GEIDIYHWKNHIKS-OAGUYIRNSA-N
• XLogP: 10.46
• TPSA: 253.77 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.22
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate?

The IUPAC name of 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate (CID 130217595) is 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate?

The canonical SMILES for 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate is C=CC(=O)OCCCCOC(=O)c1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc([C@@H]5CC5C(=O)c5ccc(C(=O)OCCCCOC(=O)C=C)cc5)c(C(=O)OCCCC)c4)CC3)cc2C(=O)OCCCC)cc1.

What is the InChIKey of 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate?

The InChIKey is GEIDIYHWKNHIKS-OAGUYIRNSA-N. The full InChI is InChI=1S/C63H68O19/c1-5-9-31-78-62(72)51-37-46(27-29-48(51)49-39-50(49)56(66)40-15-17-41(18-16-40)57(67)76-35-13-11-33-74-54(64)7-3)80-59(69)43-23-25-44(26-24-43)60(70)81-47-28-30-53(52(38-47)63(73)79-32-10-6-2)82-61(71)45-21-19-42(20-22-45)58(68)77-36-14-12-34-75-55(65)8-4/h7-8,15-22,27-30,37-38,43-44,49-50H,3-6,9-14,23-26,31-36,39H2,1-2H3/t43?,44?,49-,50?/m0/s1.

What are the key properties of 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate?

4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate has a molecular weight of 1129.22 g/mol, XLogP of 10.46, 31 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 130217595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).