2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol

C21H24O11 — CID 68909708

IUPAC2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol
SMILESOC[C@H]1OC(C2(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3CC2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H24O11/c22-7-15-17(28)18(29)19(30)20(31-15)21(8-1-2-11(24)13(26)3-8)16(27)6-10-12(25)4-9(23)5-14(10)32-21/h1-5,15-20,22-30H,6-7H2/t15-,16?,17-,18+,19-,20?,21?/m1/s1
InChIKeyXVQGJCGVRLPPRB-DITZPIDASA-N
MW452.41 g/mol
LogP-1.46
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol

2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol (PubChem CID 68909708) has the molecular formula C21H24O11 and a molecular weight of 452.41 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol
PubChem CID68909708
Molecular FormulaC21H24O11
Molecular Weight452.41 g/mol
Exact Mass452.13
IUPAC Name2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol
SMILESOC[C@H]1OC(C2(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3CC2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H24O11/c22-7-15-17(28)18(29)19(30)20(31-15)21(8-1-2-11(24)13(26)3-8)16(27)6-10-12(25)4-9(23)5-14(10)32-21/h1-5,15-20,22-30H,6-7H2/t15-,16?,17-,18+,19-,20?,21?/m1/s1
InChIKeyXVQGJCGVRLPPRB-DITZPIDASA-N
XLogP-1.46
TPSA200.53 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500452.41
LogP ≤ 5-1.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydroxyphenyl)-2,3-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromene-3,5,7-triol
CID 67303158
2-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol
CID 54127670
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde
CID 91468798
1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]pentadecan-1-one
CID 91510891
1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one
CID 22071210
(2R,3R,4S,5R,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102460990
(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol
CID 171148392
(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
(3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol
CID 155020433
(5R,6S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol
CID 101008357
(2S,3S,4S,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162896929
(3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90236747

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol (CID 68909708) is 2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol is OC[C@H]1OC(C2(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3CC2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol?
The InChIKey is XVQGJCGVRLPPRB-DITZPIDASA-N. The full InChI is InChI=1S/C21H24O11/c22-7-15-17(28)18(29)19(30)20(31-15)21(8-1-2-11(24)13(26)3-8)16(27)6-10-12(25)4-9(23)5-14(10)32-21/h1-5,15-20,22-30H,6-7H2/t15-,16?,17-,18+,19-,20?,21?/m1/s1.
What are the key properties of 2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol?
2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol has a molecular weight of 452.41 g/mol, XLogP of -1.46, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol is sourced from PubChem (CID 68909708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).