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

C20H36O12 — CID 91699153

IUPACmethyl (2R,3S,4S,5S,6S)-3,4,5-trimethoxy-6-[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
SMILESCOCC1OC(OC)C(OC)C(OC)C1O[C@H]1O[C@@H](C(=O)OC)[C@@H](OC)[C@H](OC)[C@@H]1OC
InChIInChI=1S/C20H36O12/c1-22-9-10-11(12(23-2)16(26-5)19(29-8)30-10)31-20-17(27-6)14(25-4)13(24-3)15(32-20)18(21)28-7/h10-17,19-20H,9H2,1-8H3/t10?,11?,12?,13-,14-,15+,16?,17-,19?,20-/m0/s1
InChIKeyOOEFSWLSEAQAKB-XMZZMSSMSA-N
MW468.50 g/mol
LogP-0.64
Rot. Bonds11

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

methyl (2R,3S,4S,5S,6S)-3,4,5-trimethoxy-6-[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate (PubChem CID 91699153) has the molecular formula C20H36O12 and a molecular weight of 468.50 g/mol. Its IUPAC name is methyl (2R,3S,4S,5S,6S)-3,4,5-trimethoxy-6-[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5S,6S)-3,4,5-trimethoxy-6-[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
PubChem CID91699153
Molecular FormulaC20H36O12
Molecular Weight468.50 g/mol
Exact Mass468.22
IUPAC Namemethyl (2R,3S,4S,5S,6S)-3,4,5-trimethoxy-6-[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
SMILESCOCC1OC(OC)C(OC)C(OC)C1O[C@H]1O[C@@H](C(=O)OC)[C@@H](OC)[C@H](OC)[C@@H]1OC
InChIInChI=1S/C20H36O12/c1-22-9-10-11(12(23-2)16(26-5)19(29-8)30-10)31-20-17(27-6)14(25-4)13(24-3)15(32-20)18(21)28-7/h10-17,19-20H,9H2,1-8H3/t10?,11?,12?,13-,14-,15+,16?,17-,19?,20-/m0/s1
InChIKeyOOEFSWLSEAQAKB-XMZZMSSMSA-N
XLogP-0.64
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

(2S,3R,4R,5R,6S)-2,3,4-trimethoxy-6-(methoxymethyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 124798414
(2S,3R,4R,5R,6S)-2,3,4-trimethoxy-6-(methoxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 124798413
(2R,3R,4S,5R,6R)-3,5-dimethoxy-2-(methoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 24744907
3,4,5-trimethoxy-2-(methoxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 91701485
(2R,3R,4S,5S,6R)-2,3,4,5-tetramethoxy-6-(methoxymethyl)oxane
CID 12900878
(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dimethoxy-6-(methoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-ol
CID 156615341
methyl 3,4,5-trimethoxy-6-[(2S,3S,4S,5R)-2,4,5-trimethoxyoxan-3-yl]oxyoxane-2-carboxylate
CID 91702001
[(2S,3R,4S,5R,6R)-2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl] acetate
CID 14447784
(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dimethoxy-6-(methoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-olate
CID 101101099
(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-ol
CID 101341910
methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
CID 537948
[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] acetate
CID 23253170

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5S,6S)-3,4,5-trimethoxy-6-[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate?
The IUPAC name of 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) is methyl (2R,3S,4S,5S,6S)-3,4,5-trimethoxy-6-[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5S,6S)-3,4,5-trimethoxy-6-[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5S,6S)-3,4,5-trimethoxy-6-[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate is COCC1OC(OC)C(OC)C(OC)C1O[C@H]1O[C@@H](C(=O)OC)[C@@H](OC)[C@H](OC)[C@@H]1OC.
What is the InChIKey of methyl (2R,3S,4S,5S,6S)-3,4,5-trimethoxy-6-[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate?
The InChIKey is OOEFSWLSEAQAKB-XMZZMSSMSA-N. The full InChI is InChI=1S/C20H36O12/c1-22-9-10-11(12(23-2)16(26-5)19(29-8)30-10)31-20-17(27-6)14(25-4)13(24-3)15(32-20)18(21)28-7/h10-17,19-20H,9H2,1-8H3/t10?,11?,12?,13-,14-,15+,16?,17-,19?,20-/m0/s1.
What are the key properties of methyl (2R,3S,4S,5S,6S)-3,4,5-trimethoxy-6-[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate?
methyl (2R,3S,4S,5S,6S)-3,4,5-trimethoxy-6-[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate has a molecular weight of 468.50 g/mol, XLogP of -0.64, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5S,6S)-3,4,5-trimethoxy-6-[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 91699153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).