[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate

C20H28O12 — CID 162861331

IUPAC[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C20H28O12/c1-8-12(21)14(23)16(25)19(30-8)29-7-11-13(22)15(24)17(26)20(31-11)32-18(27)9-5-3-4-6-10(9)28-2/h3-6,8,11-17,19-26H,7H2,1-2H3
InChIKeyIFDARIAXNVFCNA-UHFFFAOYSA-N
MW460.43 g/mol
LogP-2.50
Rot. Bonds6

About [3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate

[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate (PubChem CID 162861331) has the molecular formula C20H28O12 and a molecular weight of 460.43 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate
PubChem CID162861331
Molecular FormulaC20H28O12
Molecular Weight460.43 g/mol
Exact Mass460.16
IUPAC Name[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C20H28O12/c1-8-12(21)14(23)16(25)19(30-8)29-7-11-13(22)15(24)17(26)20(31-11)32-18(27)9-5-3-4-6-10(9)28-2/h3-6,8,11-17,19-26H,7H2,1-2H3
InChIKeyIFDARIAXNVFCNA-UHFFFAOYSA-N
XLogP-2.50
TPSA184.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500460.43
LogP ≤ 5-2.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

(2R,3R,4S,5S,6S)-2-methyl-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162995019
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(trideuteriomethoxy)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 169440899
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate
CID 10779379
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 4-hydroxy-3,5-dimethoxybenzoate
CID 101166910
(3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate
CID 23874506
(2R,3R,4R,5R,6R)-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163049795
(2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163052931
[(2S,3R,4S,5R)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
CID 98172644
[(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
CID 98172645
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate
CID 78096924
6-methoxy-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 163030985

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate?
The IUPAC name of [3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate (CID 162861331) is [3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate?
The canonical SMILES for [3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate is COc1ccccc1C(=O)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate?
The InChIKey is IFDARIAXNVFCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O12/c1-8-12(21)14(23)16(25)19(30-8)29-7-11-13(22)15(24)17(26)20(31-11)32-18(27)9-5-3-4-6-10(9)28-2/h3-6,8,11-17,19-26H,7H2,1-2H3.
What are the key properties of [3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate?
[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate has a molecular weight of 460.43 g/mol, XLogP of -2.50, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate is sourced from PubChem (CID 162861331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).