(2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

C45H42O21 — CID 159372603

IUPAC(2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESOc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2.Oc1cc(O)c2c(c1)O[C@](O)(c1ccc(O)c(O)c1)C(O)(O)C2.Oc1cc(O)c2c(c1)O[C@](O)(c1ccc(O)c(O)c1)[C@@H](O)C2
InChIInChI=1S/C15H14O8.C15H14O7.C15H14O6/c16-8-4-11(18)9-6-14(20,21)15(22,23-13(9)5-8)7-1-2-10(17)12(19)3-7;16-8-4-11(18)9-6-14(20)15(21,22-13(9)5-8)7-1-2-10(17)12(19)3-7;16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,16-22H,6H2;1-5,14,16-21H,6H2;1-5,13,15-20H,6H2/t15-;14-,15+;13-,15-/m100/s1
InChIKeyLJXUHBQJXPWVKH-VKGNDQDRSA-N
MW918.81 g/mol
LogP2.17
Rot. Bonds3

About (2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

(2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 159372603) has the molecular formula C45H42O21 and a molecular weight of 918.81 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID159372603
Molecular FormulaC45H42O21
Molecular Weight918.81 g/mol
Exact Mass918.22
IUPAC Name(2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESOc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2.Oc1cc(O)c2c(c1)O[C@](O)(c1ccc(O)c(O)c1)C(O)(O)C2.Oc1cc(O)c2c(c1)O[C@](O)(c1ccc(O)c(O)c1)[C@@H](O)C2
InChIInChI=1S/C15H14O8.C15H14O7.C15H14O6/c16-8-4-11(18)9-6-14(20,21)15(22,23-13(9)5-8)7-1-2-10(17)12(19)3-7;16-8-4-11(18)9-6-14(20)15(21,22-13(9)5-8)7-1-2-10(17)12(19)3-7;16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,16-22H,6H2;1-5,14,16-21H,6H2;1-5,13,15-20H,6H2/t15-;14-,15+;13-,15-/m100/s1
InChIKeyLJXUHBQJXPWVKH-VKGNDQDRSA-N
XLogP2.17
TPSA391.83 Ų
H-Bond Donors18
H-Bond Acceptors21
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.81
LogP ≤ 52.17
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1021

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'}

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Related Compounds

2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 11734547
2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175607583
butanedioic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175541834
butanedioic acid;bis((2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol)
CID 175541831
(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol
CID 171148392
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[4,5-dihydroxy-2-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 10099701
(2S,3S)-2-(3-hydroxy-4-methylphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 126500545
4-carboxy-2,6-dihydroxyphenolate;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 54725816
(1R,7S,8S,13S)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol
CID 165366573
(1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol
CID 163062346

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?
The IUPAC name of (2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (CID 159372603) is (2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol.
What is the SMILES notation for (2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?
The canonical SMILES for (2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol is Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2.Oc1cc(O)c2c(c1)O[C@](O)(c1ccc(O)c(O)c1)C(O)(O)C2.Oc1cc(O)c2c(c1)O[C@](O)(c1ccc(O)c(O)c1)[C@@H](O)C2.
What is the InChIKey of (2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?
The InChIKey is LJXUHBQJXPWVKH-VKGNDQDRSA-N. The full InChI is InChI=1S/C15H14O8.C15H14O7.C15H14O6/c16-8-4-11(18)9-6-14(20,21)15(22,23-13(9)5-8)7-1-2-10(17)12(19)3-7;16-8-4-11(18)9-6-14(20)15(21,22-13(9)5-8)7-1-2-10(17)12(19)3-7;16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,16-22H,6H2;1-5,14,16-21H,6H2;1-5,13,15-20H,6H2/t15-;14-,15+;13-,15-/m100/s1.
What are the key properties of (2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?
(2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 918.81 g/mol, XLogP of 2.17, 3 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 159372603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).