(1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid

C26H30O9 — CID 67759293

About (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid

(1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid (PubChem CID 67759293) has the molecular formula C26H30O9 and a molecular weight of 486.52 g/mol. Its IUPAC name is (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 67759293
• Molecular Formula: C26H30O9
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.19
• IUPAC Name: (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid
• SMILES: COc1cccc(CCCO[C@@]2(C(=O)O)C[C@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)C2)c1
• InChI: InChI=1S/C26H30O9/c1-33-20-6-2-4-18(14-20)5-3-13-34-26(25(31)32)15-21(28)24(30)22(16-26)35-23(29)12-9-17-7-10-19(27)11-8-17/h2,4,6-12,14,21-22,24,27-28,30H,3,5,13,15-16H2,1H3,(H,31,32)/b12-9+/t21-,22+,24+,26-/m0/s1
• InChIKey: FCWIFZBDQCTOSV-FPCZCKKGSA-N
• XLogP: 2.31
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid (CID 67759293) is (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid is COc1cccc(CCCO[C@@]2(C(=O)O)C[C@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)C2)c1.

What is the InChIKey of (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid?

The InChIKey is FCWIFZBDQCTOSV-FPCZCKKGSA-N. The full InChI is InChI=1S/C26H30O9/c1-33-20-6-2-4-18(14-20)5-3-13-34-26(25(31)32)15-21(28)24(30)22(16-26)35-23(29)12-9-17-7-10-19(27)11-8-17/h2,4,6-12,14,21-22,24,27-28,30H,3,5,13,15-16H2,1H3,(H,31,32)/b12-9+/t21-,22+,24+,26-/m0/s1.

What are the key properties of (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid?

(1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid has a molecular weight of 486.52 g/mol, XLogP of 2.31, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67759293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).