[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate

C29H31NO10 — CID 90145778

About [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate

[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate (PubChem CID 90145778) has the molecular formula C29H31NO10 and a molecular weight of 553.56 g/mol. Its IUPAC name is [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate
• PubChem CID: 90145778
• Molecular Formula: C29H31NO10
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.19
• IUPAC Name: [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate
• SMILES: Cc1ccc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)NC3CC3)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O
• InChI: InChI=1S/C29H31NO10/c1-16-2-3-17(12-21(16)32)5-10-25(35)39-24-15-29(38,28(37)30-19-7-8-19)14-23(34)27(24)40-26(36)11-6-18-4-9-20(31)22(33)13-18/h2-6,9-13,19,23-24,27,31-34,38H,7-8,14-15H2,1H3,(H,30,37)/b10-5+,11-6+/t23-,24-,27-,29+/m1/s1
• InChIKey: MPVVSNRJXIMALQ-WSYCKURBSA-N
• XLogP: 1.83
• TPSA: 182.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate?

The IUPAC name of [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate (CID 90145778) is [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate.

What is the SMILES notation for [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate?

The canonical SMILES for [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)NC3CC3)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O.

What is the InChIKey of [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate?

The InChIKey is MPVVSNRJXIMALQ-WSYCKURBSA-N. The full InChI is InChI=1S/C29H31NO10/c1-16-2-3-17(12-21(16)32)5-10-25(35)39-24-15-29(38,28(37)30-19-7-8-19)14-23(34)27(24)40-26(36)11-6-18-4-9-20(31)22(33)13-18/h2-6,9-13,19,23-24,27,31-34,38H,7-8,14-15H2,1H3,(H,30,37)/b10-5+,11-6+/t23-,24-,27-,29+/m1/s1.

What are the key properties of [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate?

[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate has a molecular weight of 553.56 g/mol, XLogP of 1.83, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 90145778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).