methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate

C16H26O13 — CID 59546641

IUPACmethyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(OC2C(C(=O)OC)OC(OC)C(O)C2O)C(O)C(O)C1OC
InChIInChI=1S/C16H26O13/c1-23-9-5(17)8(20)16(29-11(9)13(21)24-2)27-10-6(18)7(19)15(26-4)28-12(10)14(22)25-3/h5-12,15-20H,1-4H3
InChIKeyRRQKQNVIHXUENG-UHFFFAOYSA-N
MW426.37 g/mol
LogP-3.73
Rot. Bonds6

About methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate

methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate (PubChem CID 59546641) has the molecular formula C16H26O13 and a molecular weight of 426.37 g/mol. Its IUPAC name is methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
PubChem CID59546641
Molecular FormulaC16H26O13
Molecular Weight426.37 g/mol
Exact Mass426.14
IUPAC Namemethyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(OC2C(C(=O)OC)OC(OC)C(O)C2O)C(O)C(O)C1OC
InChIInChI=1S/C16H26O13/c1-23-9-5(17)8(20)16(29-11(9)13(21)24-2)27-10-6(18)7(19)15(26-4)28-12(10)14(22)25-3/h5-12,15-20H,1-4H3
InChIKeyRRQKQNVIHXUENG-UHFFFAOYSA-N
XLogP-3.73
TPSA179.67 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.37
LogP ≤ 5-3.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 130763840
methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate
CID 554147
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101261507
(3S,4R,6R)-3-[(2R,4R,5S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-5-methyloxane-2-carboxylic acid;hydrate
CID 158209662
(2S,3R,4R,5R)-3-[(2S,3R,4R,5R,6S)-6-carboxy-3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 101101355
6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 123286048
methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 91850463
calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate
CID 160967529
(4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 130196287
methyl (2S,3S,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 91846209
benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate
CID 122403648
methyl (3R,4R,6S)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylate
CID 159449043

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate?
The IUPAC name of methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate (CID 59546641) is methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate is COC(=O)C1OC(OC2C(C(=O)OC)OC(OC)C(O)C2O)C(O)C(O)C1OC.
What is the InChIKey of methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate?
The InChIKey is RRQKQNVIHXUENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O13/c1-23-9-5(17)8(20)16(29-11(9)13(21)24-2)27-10-6(18)7(19)15(26-4)28-12(10)14(22)25-3/h5-12,15-20H,1-4H3.
What are the key properties of methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate?
methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate has a molecular weight of 426.37 g/mol, XLogP of -3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate is sourced from PubChem (CID 59546641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).