methyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate

C18H32O11 — CID 91702001

IUPACmethyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(O[C@@H]2[C@@H](OC)OC[C@@H](OC)[C@@H]2OC)C(OC)C(OC)C1OC
InChIInChI=1S/C18H32O11/c1-20-9-8-27-17(26-7)15(10(9)21-2)29-18-14(24-5)12(23-4)11(22-3)13(28-18)16(19)25-6/h9-15,17-18H,8H2,1-7H3/t9-,10+,11?,12?,13?,14?,15+,17+,18?/m1/s1
InChIKeyWZHVRDBCYCYXBB-MOZUWPDASA-N
MW424.44 g/mol
LogP-0.65
Rot. Bonds9

About methyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate

methyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate (PubChem CID 91702001) has the molecular formula C18H32O11 and a molecular weight of 424.44 g/mol. Its IUPAC name is methyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate
PubChem CID91702001
Molecular FormulaC18H32O11
Molecular Weight424.44 g/mol
Exact Mass424.19
IUPAC Namemethyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(O[C@@H]2[C@@H](OC)OC[C@@H](OC)[C@@H]2OC)C(OC)C(OC)C1OC
InChIInChI=1S/C18H32O11/c1-20-9-8-27-17(26-7)15(10(9)21-2)29-18-14(24-5)12(23-4)11(22-3)13(28-18)16(19)25-6/h9-15,17-18H,8H2,1-7H3/t9-,10+,11?,12?,13?,14?,15+,17+,18?/m1/s1
InChIKeyWZHVRDBCYCYXBB-MOZUWPDASA-N
XLogP-0.65
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl 5-[3,5-dimethoxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(1,3,4,5-tetramethoxypentan-2-yloxy)oxane-2-carboxylate
CID 91730717
methyl (2R,3S,4S,5S,6S)-3,4,5-trimethoxy-6-[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
CID 91699153
2,3,4-trimethoxy-5-[(2R,3S,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxane
CID 91699165
(2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid
CID 71751490
methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 59546641
methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
CID 537948
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
[6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate
CID 90246488
[(2R,3R,4S,5R)-2-acetyloxy-4,5-dimethoxyoxan-3-yl] acetate
CID 139499665
methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate
CID 554147
methyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate
CID 10841166
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate (CID 91702001) is methyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate is COC(=O)C1OC(O[C@@H]2[C@@H](OC)OC[C@@H](OC)[C@@H]2OC)C(OC)C(OC)C1OC.
What is the InChIKey of methyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate?
The InChIKey is WZHVRDBCYCYXBB-MOZUWPDASA-N. The full InChI is InChI=1S/C18H32O11/c1-20-9-8-27-17(26-7)15(10(9)21-2)29-18-14(24-5)12(23-4)11(22-3)13(28-18)16(19)25-6/h9-15,17-18H,8H2,1-7H3/t9-,10+,11?,12?,13?,14?,15+,17+,18?/m1/s1.
What are the key properties of methyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate?
methyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate has a molecular weight of 424.44 g/mol, XLogP of -0.65, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 91702001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).