(2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol

C21H24O10 — CID 170271288

IUPAC(2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)c(O)c2)C(O)C3)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H24O10/c1-8-17(26)18(27)19(28)21(29-8)30-10-5-13(23)11-7-15(25)20(31-16(11)6-10)9-2-3-12(22)14(24)4-9/h2-6,8,15,17-28H,7H2,1H3/t8-,15?,17-,18+,19+,20?,21-/m0/s1
InChIKeyWYWMUTCBNUXJFR-NTAAJNCFSA-N
MW436.41 g/mol
LogP0.05
Rot. Bonds3

About (2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 170271288) has the molecular formula C21H24O10 and a molecular weight of 436.41 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol
PubChem CID170271288
Molecular FormulaC21H24O10
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name(2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)c(O)c2)C(O)C3)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H24O10/c1-8-17(26)18(27)19(28)21(29-8)30-10-5-13(23)11-7-15(25)20(31-16(11)6-10)9-2-3-12(22)14(24)4-9/h2-6,8,15,17-28H,7H2,1H3/t8-,15?,17-,18+,19+,20?,21-/m0/s1
InChIKeyWYWMUTCBNUXJFR-NTAAJNCFSA-N
XLogP0.05
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 50.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol (CID 170271288) is (2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)c(O)c2)C(O)C3)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol?
The InChIKey is WYWMUTCBNUXJFR-NTAAJNCFSA-N. The full InChI is InChI=1S/C21H24O10/c1-8-17(26)18(27)19(28)21(29-8)30-10-5-13(23)11-7-15(25)20(31-16(11)6-10)9-2-3-12(22)14(24)4-9/h2-6,8,15,17-28H,7H2,1H3/t8-,15?,17-,18+,19+,20?,21-/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol?
(2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 436.41 g/mol, XLogP of 0.05, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 170271288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).