3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one

C23H26O11 — CID 162901741

IUPAC3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one
SMILESO=C(CC[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C23H26O11/c24-9-18-19(30)20(31)22-23(33-18)32-17(21(34-22)11-2-4-14(27)16(29)8-11)6-5-12(25)10-1-3-13(26)15(28)7-10/h1-4,7-8,17-24,26-31H,5-6,9H2/t17-,18+,19+,20-,21-,22+,23+/m0/s1
InChIKeyXBAOUURGPFGYBL-IGBQCTDWSA-N
MW478.45 g/mol
LogP0.44
Rot. Bonds6

About 3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one

3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one (PubChem CID 162901741) has the molecular formula C23H26O11 and a molecular weight of 478.45 g/mol. Its IUPAC name is 3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one
PubChem CID162901741
Molecular FormulaC23H26O11
Molecular Weight478.45 g/mol
Exact Mass478.15
IUPAC Name3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one
SMILESO=C(CC[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C23H26O11/c24-9-18-19(30)20(31)22-23(33-18)32-17(21(34-22)11-2-4-14(27)16(29)8-11)6-5-12(25)10-1-3-13(26)15(28)7-10/h1-4,7-8,17-24,26-31H,5-6,9H2/t17-,18+,19+,20-,21-,22+,23+/m0/s1
InChIKeyXBAOUURGPFGYBL-IGBQCTDWSA-N
XLogP0.44
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500478.45
LogP ≤ 50.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one with MolForge

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Related Compounds

(2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
CID 162884808
3-(4-hydroxy-3-methoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
CID 163080512
1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one
CID 162915698
1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one
CID 57446925
(1S,4R)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 129027244
1-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 158041125
5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one
CID 162842574
(2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
CID 163014909
[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
CID 177496277
1-phenyl-3-[(2R,3R)-3-phenyloxiran-2-yl]propan-1-one
CID 13215527
1-phenyl-3-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one
CID 11184316
benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 118064590

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one?
The IUPAC name of 3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one (CID 162901741) is 3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one.
What is the SMILES notation for 3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one?
The canonical SMILES for 3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one is O=C(CC[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1.
What is the InChIKey of 3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one?
The InChIKey is XBAOUURGPFGYBL-IGBQCTDWSA-N. The full InChI is InChI=1S/C23H26O11/c24-9-18-19(30)20(31)22-23(33-18)32-17(21(34-22)11-2-4-14(27)16(29)8-11)6-5-12(25)10-1-3-13(26)15(28)7-10/h1-4,7-8,17-24,26-31H,5-6,9H2/t17-,18+,19+,20-,21-,22+,23+/m0/s1.
What are the key properties of 3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one?
3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one has a molecular weight of 478.45 g/mol, XLogP of 0.44, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one is sourced from PubChem (CID 162901741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).