[2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone

C19H20O9 — CID 101458723

IUPAC[2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
SMILESC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20O9/c1-8-15(23)17(25)18(26)19(27-8)28-13-7-11(21)6-12(22)14(13)16(24)9-2-4-10(20)5-3-9/h2-8,15,17-23,25-26H,1H3/t8-,15-,17+,18+,19+/m1/s1
InChIKeyBDUFDLBIUJUAJE-VMGBSKNISA-N
MW392.36 g/mol
LogP0.24
Rot. Bonds4

About [2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone

[2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone (PubChem CID 101458723) has the molecular formula C19H20O9 and a molecular weight of 392.36 g/mol. Its IUPAC name is [2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
PubChem CID101458723
Molecular FormulaC19H20O9
Molecular Weight392.36 g/mol
Exact Mass392.11
IUPAC Name[2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
SMILESC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20O9/c1-8-15(23)17(25)18(26)19(27-8)28-13-7-11(21)6-12(22)14(13)16(24)9-2-4-10(20)5-3-9/h2-8,15,17-23,25-26H,1H3/t8-,15-,17+,18+,19+/m1/s1
InChIKeyBDUFDLBIUJUAJE-VMGBSKNISA-N
XLogP0.24
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.36
LogP ≤ 50.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

[2,4-dihydroxy-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 42636397
[2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone
CID 71473138
[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 162864270
[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 102522871
2-(4-hydroxy-2-methoxyphenoxy)-6-methyloxane-3,4,5-triol
CID 73236373
1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 74819242
1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947
[5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate
CID 163078057
(E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal
CID 155073683
1-[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 7059602
7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 69163428
7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162881615

Frequently Asked Questions

What is the IUPAC name of [2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone (CID 101458723) is [2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone is C[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone?
The InChIKey is BDUFDLBIUJUAJE-VMGBSKNISA-N. The full InChI is InChI=1S/C19H20O9/c1-8-15(23)17(25)18(26)19(27-8)28-13-7-11(21)6-12(22)14(13)16(24)9-2-4-10(20)5-3-9/h2-8,15,17-23,25-26H,1H3/t8-,15-,17+,18+,19+/m1/s1.
What are the key properties of [2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone?
[2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone has a molecular weight of 392.36 g/mol, XLogP of 0.24, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 101458723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).