(1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid

C55H40O26 — CID 123859563

IUPAC(1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
SMILESO=C(C=Cc1ccc2c(c1)OC1(O)C(=O)c3c(O)cc(O)cc3OC1(c1ccc(O)c(O)c1)O2)O[C@@H]1C[C@@](OC(=O)C=Cc2ccc3c(c2)OC2(O)C(=O)c4c(O)cc(O)cc4OC2(c2ccc(O)c(O)c2)O3)(C(=O)O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C55H40O26/c56-27-17-33(62)45-40(19-27)79-54(25-5-7-29(58)31(60)15-25)52(72,48(45)68)75-38-13-23(1-9-36(38)77-54)3-11-43(65)74-42-22-51(50(70)71,21-35(64)47(42)67)81-44(66)12-4-24-2-10-37-39(14-24)76-53(73)49(69)46-34(63)18-28(57)20-41(46)80-55(53,78-37)26-6-8-30(59)32(61)16-26/h1-20,35,42,47,56-64,67,72-73H,21-22H2,(H,70,71)/t35-,42-,47+,51-,52?,53?,54?,55?/m1/s1
InChIKeyPOKVRQPZXIKDTE-OCXPCKRJSA-N
MW1116.90 g/mol
LogP3.03
Rot. Bonds9

About (1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid

(1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid (PubChem CID 123859563) has the molecular formula C55H40O26 and a molecular weight of 1116.90 g/mol. Its IUPAC name is (1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
PubChem CID123859563
Molecular FormulaC55H40O26
Molecular Weight1116.90 g/mol
Exact Mass1116.18
IUPAC Name(1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
SMILESO=C(C=Cc1ccc2c(c1)OC1(O)C(=O)c3c(O)cc(O)cc3OC1(c1ccc(O)c(O)c1)O2)O[C@@H]1C[C@@](OC(=O)C=Cc2ccc3c(c2)OC2(O)C(=O)c4c(O)cc(O)cc4OC2(c2ccc(O)c(O)c2)O3)(C(=O)O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C55H40O26/c56-27-17-33(62)45-40(19-27)79-54(25-5-7-29(58)31(60)15-25)52(72,48(45)68)75-38-13-23(1-9-36(38)77-54)3-11-43(65)74-42-22-51(50(70)71,21-35(64)47(42)67)81-44(66)12-4-24-2-10-37-39(14-24)76-53(73)49(69)46-34(63)18-28(57)20-41(46)80-55(53,78-37)26-6-8-30(59)32(61)16-26/h1-20,35,42,47,56-64,67,72-73H,21-22H2,(H,70,71)/t35-,42-,47+,51-,52?,53?,54?,55?/m1/s1
InChIKeyPOKVRQPZXIKDTE-OCXPCKRJSA-N
XLogP3.03
TPSA422.18 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.90
LogP ≤ 53.03
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

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'}

Analyze (1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(1R,3R,4S,5R)-1-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 58446473
(1S,3R,4R)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 143968863
(1S,3R,4S,5R)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 170924502
(1S,3R,4S,5S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 56845506
(1S,3R,4S,5S)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 162950206
trans-(3R,5R)-1,3,5-tris[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxycyclohexane-1-carboxylic acid
CID 131636627
(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid;(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;trans-(3R,5R)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid;trans-(3R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3,5-trihydroxycyclohexane-1-carboxylic acid
CID 167577632
1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
CID 6124435
trans-(3S,5S)-1,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 132988885
(1S,3R,4S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 5318529
(3R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 90835443
(1S,3R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162711223

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid (CID 123859563) is (1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid is O=C(C=Cc1ccc2c(c1)OC1(O)C(=O)c3c(O)cc(O)cc3OC1(c1ccc(O)c(O)c1)O2)O[C@@H]1C[C@@](OC(=O)C=Cc2ccc3c(c2)OC2(O)C(=O)c4c(O)cc(O)cc4OC2(c2ccc(O)c(O)c2)O3)(C(=O)O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid?
The InChIKey is POKVRQPZXIKDTE-OCXPCKRJSA-N. The full InChI is InChI=1S/C55H40O26/c56-27-17-33(62)45-40(19-27)79-54(25-5-7-29(58)31(60)15-25)52(72,48(45)68)75-38-13-23(1-9-36(38)77-54)3-11-43(65)74-42-22-51(50(70)71,21-35(64)47(42)67)81-44(66)12-4-24-2-10-37-39(14-24)76-53(73)49(69)46-34(63)18-28(57)20-41(46)80-55(53,78-37)26-6-8-30(59)32(61)16-26/h1-20,35,42,47,56-64,67,72-73H,21-22H2,(H,70,71)/t35-,42-,47+,51-,52?,53?,54?,55?/m1/s1.
What are the key properties of (1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid?
(1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid has a molecular weight of 1116.90 g/mol, XLogP of 3.03, 9 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5R)-1,3-bis[3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 123859563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).