4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid

C29H28O15 — CID 163016116

About 4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid

4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid (PubChem CID 163016116) has the molecular formula C29H28O15 and a molecular weight of 616.53 g/mol. Its IUPAC name is 4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid
• PubChem CID: 163016116
• Molecular Formula: C29H28O15
• Molecular Weight: 616.53 g/mol
• Exact Mass: 616.14
• IUPAC Name: 4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid
• SMILES: O=C(O)CCC(=O)OC1C(O)CC(OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)CC1OC(=O)C=Cc1ccc(O)c(O)c1
• InChI: InChI=1S/C29H28O15/c30-17-5-1-15(11-19(17)32)3-8-24(37)42-22-14-29(28(40)41,13-21(34)27(22)43-25(38)10-7-23(35)36)44-26(39)9-4-16-2-6-18(31)20(33)12-16/h1-6,8-9,11-12,21-22,27,30-34H,7,10,13-14H2,(H,35,36)(H,40,41)
• InChIKey: KMMYGGBDWQYIPW-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 254.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.53
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid?

The IUPAC name of 4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid (CID 163016116) is 4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for 4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid is O=C(O)CCC(=O)OC1C(O)CC(OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)CC1OC(=O)C=Cc1ccc(O)c(O)c1.

What is the InChIKey of 4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid?

The InChIKey is KMMYGGBDWQYIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O15/c30-17-5-1-15(11-19(17)32)3-8-24(37)42-22-14-29(28(40)41,13-21(34)27(22)43-25(38)10-7-23(35)36)44-26(39)9-4-16-2-6-18(31)20(33)12-16/h1-6,8-9,11-12,21-22,27,30-34H,7,10,13-14H2,(H,35,36)(H,40,41).

What are the key properties of 4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid?

4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 616.53 g/mol, XLogP of 1.45, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 163016116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).