trans-(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid

C28H26O15 — CID 102108312

About trans-(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid

trans-(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid (PubChem CID 102108312) has the molecular formula C28H26O15 and a molecular weight of 602.50 g/mol. Its IUPAC name is trans-(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid
• PubChem CID: 102108312
• Molecular Formula: C28H26O15
• Molecular Weight: 602.50 g/mol
• Exact Mass: 602.13
• IUPAC Name: trans-(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid
• SMILES: O=C(O)CC(=O)OC1[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC(O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
• InChI: InChI=1S/C28H26O15/c29-16-5-1-14(9-18(16)31)3-7-23(35)41-20-12-28(40,27(38)39)13-21(26(20)43-25(37)11-22(33)34)42-24(36)8-4-15-2-6-17(30)19(32)10-15/h1-10,20-21,26,29-32,40H,11-13H2,(H,33,34)(H,38,39)/b7-3+,8-4+/t20-,21-,26?,28?/m1/s1
• InChIKey: DVTWOUGPAWPIGB-SUVKFSIASA-N
• XLogP: 1.06
• TPSA: 254.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.50
LogP ≤ 5	1.06
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': 'beta-keto/anhydride', '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 trans-(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid?

The IUPAC name of trans-(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid (CID 102108312) is trans-(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid is O=C(O)CC(=O)OC1[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC(O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1.

What is the InChIKey of trans-(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid?

The InChIKey is DVTWOUGPAWPIGB-SUVKFSIASA-N. The full InChI is InChI=1S/C28H26O15/c29-16-5-1-14(9-18(16)31)3-7-23(35)41-20-12-28(40,27(38)39)13-21(26(20)43-25(37)11-22(33)34)42-24(36)8-4-15-2-6-17(30)19(32)10-15/h1-10,20-21,26,29-32,40H,11-13H2,(H,33,34)(H,38,39)/b7-3+,8-4+/t20-,21-,26?,28?/m1/s1.

What are the key properties of trans-(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid?

trans-(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 602.50 g/mol, XLogP of 1.06, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 102108312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).