[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate

C20H30O11 — CID 72683312

IUPAC[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate
SMILESCCC(C)(O)C(O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1
InChIInChI=1S/C20H30O11/c1-4-20(2,27)17(25)18(26)29-9-10-5-6-11(12(7-10)28-3)30-19-16(24)15(23)14(22)13(8-21)31-19/h5-7,13-17,19,21-25,27H,4,8-9H2,1-3H3
InChIKeyYRYQXPSMDRRUFU-UHFFFAOYSA-N
MW446.45 g/mol
LogP-1.56
Rot. Bonds9

About [3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate

[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate (PubChem CID 72683312) has the molecular formula C20H30O11 and a molecular weight of 446.45 g/mol. Its IUPAC name is [3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate.

Molecular Properties

Compound Name[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate
PubChem CID72683312
Molecular FormulaC20H30O11
Molecular Weight446.45 g/mol
Exact Mass446.18
IUPAC Name[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate
SMILESCCC(C)(O)C(O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1
InChIInChI=1S/C20H30O11/c1-4-20(2,27)17(25)18(26)29-9-10-5-6-11(12(7-10)28-3)30-19-16(24)15(23)14(22)13(8-21)31-19/h5-7,13-17,19,21-25,27H,4,8-9H2,1-3H3
InChIKeyYRYQXPSMDRRUFU-UHFFFAOYSA-N
XLogP-1.56
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500446.45
LogP ≤ 5-1.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl decanoate
CID 149251651
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820
ethyl 3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate
CID 163184187
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
1-[3-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 928796
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
1-[3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 67742033
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 98277435
bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate
CID 91100198

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate?
The IUPAC name of [3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate (CID 72683312) is [3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate.
What is the SMILES notation for [3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate?
The canonical SMILES for [3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate is CCC(C)(O)C(O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1.
What is the InChIKey of [3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate?
The InChIKey is YRYQXPSMDRRUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O11/c1-4-20(2,27)17(25)18(26)29-9-10-5-6-11(12(7-10)28-3)30-19-16(24)15(23)14(22)13(8-21)31-19/h5-7,13-17,19,21-25,27H,4,8-9H2,1-3H3.
What are the key properties of [3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate?
[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate has a molecular weight of 446.45 g/mol, XLogP of -1.56, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate is sourced from PubChem (CID 72683312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).