(3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate

C33H64O14 — CID 54008037

IUPAC(3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate
SMILESCCC1OC(OC)C(OC)C(OC)C1OC.COC(=O)C1OC(C)C(OC)C(OC)[C@@H]1C.COCC1OC(C)C(OC)C(OC)[C@@H]1C
InChIInChI=1S/C11H22O5.C11H20O5.C11H22O4/c1-6-7-8(12-2)9(13-3)10(14-4)11(15-5)16-7;1-6-8(13-3)10(14-4)7(2)16-9(6)11(12)15-5;1-7-9(6-12-3)15-8(2)11(14-5)10(7)13-4/h7-11H,6H2,1-5H3;6-10H,1-5H3;7-11H,6H2,1-5H3/t;6-,7?,8?,9?,10?;7-,8?,9?,10?,11?/m.01/s1
InChIKeyKQHBKVOQMJQZEK-ZFHPZAGVSA-N
MW684.86 g/mol
LogP2.51
Rot. Bonds12

About (3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate

(3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate (PubChem CID 54008037) has the molecular formula C33H64O14 and a molecular weight of 684.86 g/mol. Its IUPAC name is (3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Name(3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate
PubChem CID54008037
Molecular FormulaC33H64O14
Molecular Weight684.86 g/mol
Exact Mass684.43
IUPAC Name(3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate
SMILESCCC1OC(OC)C(OC)C(OC)C1OC.COC(=O)C1OC(C)C(OC)C(OC)[C@@H]1C.COCC1OC(C)C(OC)C(OC)[C@@H]1C
InChIInChI=1S/C11H22O5.C11H20O5.C11H22O4/c1-6-7-8(12-2)9(13-3)10(14-4)11(15-5)16-7;1-6-8(13-3)10(14-4)7(2)16-9(6)11(12)15-5;1-7-9(6-12-3)15-8(2)11(14-5)10(7)13-4/h7-11H,6H2,1-5H3;6-10H,1-5H3;7-11H,6H2,1-5H3/t;6-,7?,8?,9?,10?;7-,8?,9?,10?,11?/m.01/s1
InChIKeyKQHBKVOQMJQZEK-ZFHPZAGVSA-N
XLogP2.51
TPSA137.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze (3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 162934302
methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dimethoxy-2-methyl-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate
CID 163185516
[(2R)-2-acetyloxy-2-[(1S,3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate
CID 14131213
[(2R)-2-acetyloxy-2-[(3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate
CID 90729369
dimethyl (2R,3R)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl]butanedioate
CID 102212945
(2S)-3-cyclohexyl-2-[(2S,3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid
CID 70689899
[6-[[5-(2-Oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
CID 85048743
(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid
CID 90664194
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate
CID 162990313
(2S,3S,4S,5S)-2-{[2-deoxy-2-(2-oxobutyl)-3,4-di-O-propanoyl-6-O-(2,3,4,6-tetra-O-propanoyl-I+/--D-galactopyranosyl)-I+/--D-glucopyranosyl]oxy}oxolane-2,3,4,5-tetrayl tetrapropanoate
CID 177842900
Isomaltotetraose, permethyl
CID 91746892
Methyl cyclohexylcarbonyl-beta-d-glucuronide, triacetate
CID 557805

Frequently Asked Questions

What is the IUPAC name of (3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate?
The IUPAC name of (3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate (CID 54008037) is (3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate.
What is the SMILES notation for (3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate?
The canonical SMILES for (3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate is CCC1OC(OC)C(OC)C(OC)C1OC.COC(=O)C1OC(C)C(OC)C(OC)[C@@H]1C.COCC1OC(C)C(OC)C(OC)[C@@H]1C.
What is the InChIKey of (3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate?
The InChIKey is KQHBKVOQMJQZEK-ZFHPZAGVSA-N. The full InChI is InChI=1S/C11H22O5.C11H20O5.C11H22O4/c1-6-7-8(12-2)9(13-3)10(14-4)11(15-5)16-7;1-6-8(13-3)10(14-4)7(2)16-9(6)11(12)15-5;1-7-9(6-12-3)15-8(2)11(14-5)10(7)13-4/h7-11H,6H2,1-5H3;6-10H,1-5H3;7-11H,6H2,1-5H3/t;6-,7?,8?,9?,10?;7-,8?,9?,10?,11?/m.01/s1.
What are the key properties of (3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate?
(3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate has a molecular weight of 684.86 g/mol, XLogP of 2.51, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate is sourced from PubChem (CID 54008037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).