methyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate

C20H36O12 — CID 59961510

IUPACmethyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate
SMILESCOCC1OC(OC(C)CCCC(=O)OC)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C20H36O12/c1-9(6-5-7-12(21)28-4)29-20-18(16(25)14(23)11(31-20)8-27-3)32-19-17(26)15(24)13(22)10(2)30-19/h9-11,13-20,22-26H,5-8H2,1-4H3
InChIKeyLCUVGZDADKUFOM-UHFFFAOYSA-N
MW468.50 g/mol
LogP-1.96
Rot. Bonds10

About methyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate

methyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate (PubChem CID 59961510) has the molecular formula C20H36O12 and a molecular weight of 468.50 g/mol. Its IUPAC name is methyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate
PubChem CID59961510
Molecular FormulaC20H36O12
Molecular Weight468.50 g/mol
Exact Mass468.22
IUPAC Namemethyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate
SMILESCOCC1OC(OC(C)CCCC(=O)OC)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C20H36O12/c1-9(6-5-7-12(21)28-4)29-20-18(16(25)14(23)11(31-20)8-27-3)32-19-17(26)15(24)13(22)10(2)30-19/h9-11,13-20,22-26H,5-8H2,1-4H3
InChIKeyLCUVGZDADKUFOM-UHFFFAOYSA-N
XLogP-1.96
TPSA173.60 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 5-1.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate with MolForge

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Related Compounds

methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 70132238
methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate
CID 85238340
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(methoxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91859490
methyl 11-[3-[5-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate
CID 77139814
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(2S)-11-hydroxydodecan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 100915695
methyl (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecanoyloxy-6-methyl-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
CID 162931832
methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-6-methyl-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
CID 11240281
methyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 101449087
methyl 6-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxyhexanoate
CID 10819890
methyl 6-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyhexanoate
CID 100922016
methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate
CID 177431858
(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid
CID 129143698

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate?
The IUPAC name of methyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate (CID 59961510) is methyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate.
What is the SMILES notation for methyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate?
The canonical SMILES for methyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate is COCC1OC(OC(C)CCCC(=O)OC)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O.
What is the InChIKey of methyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate?
The InChIKey is LCUVGZDADKUFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O12/c1-9(6-5-7-12(21)28-4)29-20-18(16(25)14(23)11(31-20)8-27-3)32-19-17(26)15(24)13(22)10(2)30-19/h9-11,13-20,22-26H,5-8H2,1-4H3.
What are the key properties of methyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate?
methyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate has a molecular weight of 468.50 g/mol, XLogP of -1.96, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate is sourced from PubChem (CID 59961510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).