(1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid

C25H26O13 — CID 46185595

About (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid

(1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid (PubChem CID 46185595) has the molecular formula C25H26O13 and a molecular weight of 534.47 g/mol. Its IUPAC name is (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid
• PubChem CID: 46185595
• Molecular Formula: C25H26O13
• Molecular Weight: 534.47 g/mol
• Exact Mass: 534.14
• IUPAC Name: (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid
• SMILES: COc1cc(C(=O)O[C@H]2C[C@](O)(C(=O)O)C[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)cc(OC)c1O
• InChI: InChI=1S/C25H26O13/c1-35-16-8-13(9-17(36-2)21(16)29)23(31)38-19-11-25(34,24(32)33)10-18(22(19)30)37-20(28)6-4-12-3-5-14(26)15(27)7-12/h3-9,18-19,22,26-27,29-30,34H,10-11H2,1-2H3,(H,32,33)/b6-4+/t18-,19-,22+,25-/m0/s1
• InChIKey: KHQDMHPGCZVWFX-JWVHXILZSA-N
• XLogP: 0.94
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	534.47
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid?

The IUPAC name of (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid (CID 46185595) is (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid.

What is the SMILES notation for (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid?

The canonical SMILES for (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid is COc1cc(C(=O)O[C@H]2C[C@](O)(C(=O)O)C[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)cc(OC)c1O.

What is the InChIKey of (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid?

The InChIKey is KHQDMHPGCZVWFX-JWVHXILZSA-N. The full InChI is InChI=1S/C25H26O13/c1-35-16-8-13(9-17(36-2)21(16)29)23(31)38-19-11-25(34,24(32)33)10-18(22(19)30)37-20(28)6-4-12-3-5-14(26)15(27)7-12/h3-9,18-19,22,26-27,29-30,34H,10-11H2,1-2H3,(H,32,33)/b6-4+/t18-,19-,22+,25-/m0/s1.

What are the key properties of (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid?

(1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid has a molecular weight of 534.47 g/mol, XLogP of 0.94, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 46185595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).