[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 4-(3,4-dihydroxyphenyl)but-2-enoate

C29H31NO11 — CID 123955447

About [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 4-(3,4-dihydroxyphenyl)but-2-enoate

[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 4-(3,4-dihydroxyphenyl)but-2-enoate (PubChem CID 123955447) has the molecular formula C29H31NO11 and a molecular weight of 569.56 g/mol. Its IUPAC name is [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 4-(3,4-dihydroxyphenyl)but-2-enoate.

Molecular Properties

• Compound Name: [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 4-(3,4-dihydroxyphenyl)but-2-enoate
• PubChem CID: 123955447
• Molecular Formula: C29H31NO11
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.19
• IUPAC Name: [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 4-(3,4-dihydroxyphenyl)but-2-enoate
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)NC2CC2)C[C@H]1OC(=O)C=CCc1ccc(O)c(O)c1
• InChI: InChI=1S/C29H31NO11/c31-19-9-4-16(12-21(19)33)2-1-3-25(36)40-24-15-29(39,28(38)30-18-7-8-18)14-23(35)27(24)41-26(37)11-6-17-5-10-20(32)22(34)13-17/h1,3-6,9-13,18,23-24,27,31-35,39H,2,7-8,14-15H2,(H,30,38)/t23-,24-,27-,29+/m1/s1
• InChIKey: AGOQEGYIPRMFEH-ROKVWPKNSA-N
• XLogP: 1.31
• TPSA: 203.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 4-(3,4-dihydroxyphenyl)but-2-enoate?

The IUPAC name of [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 4-(3,4-dihydroxyphenyl)but-2-enoate (CID 123955447) is [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 4-(3,4-dihydroxyphenyl)but-2-enoate.

What is the SMILES notation for [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 4-(3,4-dihydroxyphenyl)but-2-enoate?

The canonical SMILES for [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 4-(3,4-dihydroxyphenyl)but-2-enoate is O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)NC2CC2)C[C@H]1OC(=O)C=CCc1ccc(O)c(O)c1.

What is the InChIKey of [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 4-(3,4-dihydroxyphenyl)but-2-enoate?

The InChIKey is AGOQEGYIPRMFEH-ROKVWPKNSA-N. The full InChI is InChI=1S/C29H31NO11/c31-19-9-4-16(12-21(19)33)2-1-3-25(36)40-24-15-29(39,28(38)30-18-7-8-18)14-23(35)27(24)41-26(37)11-6-17-5-10-20(32)22(34)13-17/h1,3-6,9-13,18,23-24,27,31-35,39H,2,7-8,14-15H2,(H,30,38)/t23-,24-,27-,29+/m1/s1.

What are the key properties of [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 4-(3,4-dihydroxyphenyl)but-2-enoate?

[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 4-(3,4-dihydroxyphenyl)but-2-enoate has a molecular weight of 569.56 g/mol, XLogP of 1.31, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 4-(3,4-dihydroxyphenyl)but-2-enoate is sourced from PubChem (CID 123955447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).