4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid

C38H41NO12 — CID 163100522

IUPAC4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid
SMILESCCc1cccc(CC2C(OC(=O)C=Cc3ccc(O)c(O)c3)C3(OC(=O)C=Cc4ccc(O)c(O)c4)C(NC)CCOC3CC2(O)C(=O)O)c1
InChIInChI=1S/C38H41NO12/c1-3-22-5-4-6-25(17-22)18-26-35(50-33(44)13-9-23-7-11-27(40)29(42)19-23)38(51-34(45)14-10-24-8-12-28(41)30(43)20-24)31(39-2)15-16-49-32(38)21-37(26,48)36(46)47/h4-14,17,19-20,26,31-32,35,39-43,48H,3,15-16,18,21H2,1-2H3,(H,46,47)
InChIKeyDIFXYZHYIZYANN-UHFFFAOYSA-N
MW703.74 g/mol
LogP3.45
Rot. Bonds11

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

4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid (PubChem CID 163100522) has the molecular formula C38H41NO12 and a molecular weight of 703.74 g/mol. Its IUPAC name is 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid.

Molecular Properties

Compound Name4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid
PubChem CID163100522
Molecular FormulaC38H41NO12
Molecular Weight703.74 g/mol
Exact Mass703.26
IUPAC Name4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid
SMILESCCc1cccc(CC2C(OC(=O)C=Cc3ccc(O)c(O)c3)C3(OC(=O)C=Cc4ccc(O)c(O)c4)C(NC)CCOC3CC2(O)C(=O)O)c1
InChIInChI=1S/C38H41NO12/c1-3-22-5-4-6-25(17-22)18-26-35(50-33(44)13-9-23-7-11-27(40)29(42)19-23)38(51-34(45)14-10-24-8-12-28(41)30(43)20-24)31(39-2)15-16-49-32(38)21-37(26,48)36(46)47/h4-14,17,19-20,26,31-32,35,39-43,48H,3,15-16,18,21H2,1-2H3,(H,46,47)
InChIKeyDIFXYZHYIZYANN-UHFFFAOYSA-N
XLogP3.45
TPSA212.31 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.74
LogP ≤ 53.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
(1R,2S,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-[(3-ethylphenyl)methyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162906321
2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162891820
(1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162891822
(1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid
CID 163038901
2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid
CID 163102410
methyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate
CID 163097613
trans-(3S,5S)-1,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 132988885
(1R,3R,4R,5R)-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-(methylaminomethyl)cyclohexane-1-carboxylic acid
CID 162921632
(1R,2R,3R,4R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid
CID 97050299
(1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid
CID 97050302
1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 163071039

Frequently Asked Questions

What is the IUPAC name of 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid?
The IUPAC name of 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid (CID 163100522) is 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid.
What is the SMILES notation for 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid?
The canonical SMILES for 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid is CCc1cccc(CC2C(OC(=O)C=Cc3ccc(O)c(O)c3)C3(OC(=O)C=Cc4ccc(O)c(O)c4)C(NC)CCOC3CC2(O)C(=O)O)c1.
What is the InChIKey of 4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid?
The InChIKey is DIFXYZHYIZYANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41NO12/c1-3-22-5-4-6-25(17-22)18-26-35(50-33(44)13-9-23-7-11-27(40)29(42)19-23)38(51-34(45)14-10-24-8-12-28(41)30(43)20-24)31(39-2)15-16-49-32(38)21-37(26,48)36(46)47/h4-14,17,19-20,26,31-32,35,39-43,48H,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]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid?
4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid has a molecular weight of 703.74 g/mol, XLogP of 3.45, 11 rotatable bonds, 7 hydrogen bond donors, and 12 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]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid is sourced from PubChem (CID 163100522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).