4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid

C38H41NO13 — CID 162829847

About 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid

4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid (PubChem CID 162829847) has the molecular formula C38H41NO13 and a molecular weight of 719.74 g/mol. Its IUPAC name is 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid.

Molecular Properties

• Compound Name: 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid
• PubChem CID: 162829847
• Molecular Formula: C38H41NO13
• Molecular Weight: 719.74 g/mol
• Exact Mass: 719.26
• IUPAC Name: 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid
• SMILES: CCc1cccc(CC2C(OC(=O)C=Cc3ccc(O)c(O)c3)C3(OC(=O)C=Cc4ccc(O)c(O)c4)C(CC2(O)C(=O)O)OCCC3(O)NC)c1
• InChI: InChI=1S/C38H41NO13/c1-3-22-5-4-6-25(17-22)18-26-34(51-32(44)13-9-23-7-11-27(40)29(42)19-23)38(52-33(45)14-10-24-8-12-28(41)30(43)20-24)31(21-36(26,48)35(46)47)50-16-15-37(38,49)39-2/h4-14,17,19-20,26,31,34,39-43,48-49H,3,15-16,18,21H2,1-2H3,(H,46,47)
• InChIKey: HVNUIGYXHQVUEV-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 232.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.74
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid?

The IUPAC name of 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid (CID 162829847) is 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid.

What is the SMILES notation for 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid?

The canonical SMILES for 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid is CCc1cccc(CC2C(OC(=O)C=Cc3ccc(O)c(O)c3)C3(OC(=O)C=Cc4ccc(O)c(O)c4)C(CC2(O)C(=O)O)OCCC3(O)NC)c1.

What is the InChIKey of 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid?

The InChIKey is HVNUIGYXHQVUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41NO13/c1-3-22-5-4-6-25(17-22)18-26-34(51-32(44)13-9-23-7-11-27(40)29(42)19-23)38(52-33(45)14-10-24-8-12-28(41)30(43)20-24)31(21-36(26,48)35(46)47)50-16-15-37(38,49)39-2/h4-14,17,19-20,26,31,34,39-43,48-49H,3,15-16,18,21H2,1-2H3,(H,46,47).

What are the key properties of 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid?

4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid has a molecular weight of 719.74 g/mol, XLogP of 2.77, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid is sourced from PubChem (CID 162829847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).