dimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate

C27H26O14 — CID 162951795

IUPACdimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate
SMILESCOC(=O)C(O)=C[C@H](OC(=O)C=Cc1ccc(O)c(O)c1)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)[C@@H](O)C(=O)OC
InChIInChI=1S/C27H26O14/c1-38-26(36)20(32)13-21(40-22(33)9-5-14-3-7-16(28)18(30)11-14)25(24(35)27(37)39-2)41-23(34)10-6-15-4-8-17(29)19(31)12-15/h3-13,21,24-25,28-32,35H,1-2H3/t21-,24+,25+/m0/s1
InChIKeyFYYVQYOQVYGMAV-FTBPSBKWSA-N
MW574.49 g/mol
LogP1.21
Rot. Bonds11

About dimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate

dimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate (PubChem CID 162951795) has the molecular formula C27H26O14 and a molecular weight of 574.49 g/mol. Its IUPAC name is dimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate.

Molecular Properties

Compound Namedimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate
PubChem CID162951795
Molecular FormulaC27H26O14
Molecular Weight574.49 g/mol
Exact Mass574.13
IUPAC Namedimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate
SMILESCOC(=O)C(O)=C[C@H](OC(=O)C=Cc1ccc(O)c(O)c1)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)[C@@H](O)C(=O)OC
InChIInChI=1S/C27H26O14/c1-38-26(36)20(32)13-21(40-22(33)9-5-14-3-7-16(28)18(30)11-14)25(24(35)27(37)39-2)41-23(34)10-6-15-4-8-17(29)19(31)12-15/h3-13,21,24-25,28-32,35H,1-2H3/t21-,24+,25+/m0/s1
InChIKeyFYYVQYOQVYGMAV-FTBPSBKWSA-N
XLogP1.21
TPSA226.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.49
LogP ≤ 51.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid
CID 16735596
[1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 57344911
(2S,3R,4S,5S)-2,3,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxyhexanedioic acid
CID 101227453
(2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid
CID 99649705
4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 172807489
methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate
CID 177249033
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
(2S,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanoic acid
CID 138532986
nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 75576335
pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145371433
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
[3-(3,4-dihydroxyphenyl)-1,1-dihydroxypropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 54035386

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate?
The IUPAC name of dimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate (CID 162951795) is dimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate.
What is the SMILES notation for dimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate?
The canonical SMILES for dimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate is COC(=O)C(O)=C[C@H](OC(=O)C=Cc1ccc(O)c(O)c1)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)[C@@H](O)C(=O)OC.
What is the InChIKey of dimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate?
The InChIKey is FYYVQYOQVYGMAV-FTBPSBKWSA-N. The full InChI is InChI=1S/C27H26O14/c1-38-26(36)20(32)13-21(40-22(33)9-5-14-3-7-16(28)18(30)11-14)25(24(35)27(37)39-2)41-23(34)10-6-15-4-8-17(29)19(31)12-15/h3-13,21,24-25,28-32,35H,1-2H3/t21-,24+,25+/m0/s1.
What are the key properties of dimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate?
dimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate has a molecular weight of 574.49 g/mol, XLogP of 1.21, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate is sourced from PubChem (CID 162951795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).