C22H28O11 — CID 156593907

IUPAC—
SMILESCOc1ccc(C2=COC3CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC(O)C3C2=O)cc1O
InChIInChI=1S/C22H28O11/c1-30-14-3-2-9(4-12(14)24)11-8-31-15-6-10(5-13(25)17(15)18(11)26)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-4,8,10,13,15-17,19-25,27-29H,5-7H2,1H3/t10?,13?,15?,16-,17?,19-,20+,21-,22-/m1/s1
InChIKeyWSDAKYZKKRBEIH-WITJTQJTSA-N
MW468.46 g/mol
LogP-1.33
Rot. Bonds5

About

(PubChem CID 156593907) has the molecular formula C22H28O11 and a molecular weight of 468.46 g/mol.

Molecular Properties

Compound Name
PubChem CID156593907
Molecular FormulaC22H28O11
Molecular Weight468.46 g/mol
Exact Mass468.16
IUPAC Name—
SMILESCOc1ccc(C2=COC3CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC(O)C3C2=O)cc1O
InChIInChI=1S/C22H28O11/c1-30-14-3-2-9(4-12(14)24)11-8-31-15-6-10(5-13(25)17(15)18(11)26)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-4,8,10,13,15-17,19-25,27-29H,5-7H2,1H3/t10?,13?,15?,16-,17?,19-,20+,21-,22-/m1/s1
InChIKeyWSDAKYZKKRBEIH-WITJTQJTSA-N
XLogP-1.33
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500468.46
LogP ≤ 5-1.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

5-hydroxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73407546
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 102574501
7-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 163039614
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78382053
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162964433
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163018340
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74978483
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 102481037
(2R,3R)-2,5,8-trihydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162861221
3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
CID 74978504
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 76851628

Frequently Asked Questions

What is the IUPAC name of ?
The IUPAC name of (CID 156593907) is not available.
What is the SMILES notation for ?
The canonical SMILES for is COc1ccc(C2=COC3CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC(O)C3C2=O)cc1O.
What is the InChIKey of ?
The InChIKey is WSDAKYZKKRBEIH-WITJTQJTSA-N. The full InChI is InChI=1S/C22H28O11/c1-30-14-3-2-9(4-12(14)24)11-8-31-15-6-10(5-13(25)17(15)18(11)26)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-4,8,10,13,15-17,19-25,27-29H,5-7H2,1H3/t10?,13?,15?,16-,17?,19-,20+,21-,22-/m1/s1.
What are the key properties of ?
has a molecular weight of 468.46 g/mol, XLogP of -1.33, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for is sourced from PubChem (CID 156593907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).