methyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylate

C26H28O12 — CID 71511550

About methyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylate

methyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylate (PubChem CID 71511550) has the molecular formula C26H28O12 and a molecular weight of 532.50 g/mol. Its IUPAC name is methyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylate
• PubChem CID: 71511550
• Molecular Formula: C26H28O12
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.16
• IUPAC Name: methyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylate
• SMILES: COC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)CCc2ccc(O)c(O)c2)C1
• InChI: InChI=1S/C26H28O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-3,5-7,9-11,20-21,24,27-31,35H,4,8,12-13H2,1H3/b9-5+/t20-,21-,24+,26-/m1/s1
• InChIKey: WUGMOXMHCCHGKG-SEBSFETASA-N
• XLogP: 1.04
• TPSA: 200.28 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	532.50
LogP ≤ 5	1.04
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': '>_2_ester_groups', '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 methyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylate?

The IUPAC name of methyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylate (CID 71511550) is methyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylate.

What is the SMILES notation for methyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylate?

The canonical SMILES for methyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylate is COC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)CCc2ccc(O)c(O)c2)C1.

What is the InChIKey of methyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylate?

The InChIKey is WUGMOXMHCCHGKG-SEBSFETASA-N. The full InChI is InChI=1S/C26H28O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-3,5-7,9-11,20-21,24,27-31,35H,4,8,12-13H2,1H3/b9-5+/t20-,21-,24+,26-/m1/s1.

What are the key properties of methyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylate?

methyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylate has a molecular weight of 532.50 g/mol, XLogP of 1.04, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 71511550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).