methyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate

C21H32O12 — CID 22213038

IUPACmethyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate
SMILESCOC(=O)CCC(C)COC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H32O12/c1-11(7-8-17(26)27-6)9-29-21-20(32-15(5)25)19(31-14(4)24)18(30-13(3)23)16(33-21)10-28-12(2)22/h11,16,18-21H,7-10H2,1-6H3/t11?,16-,18-,19+,20-,21?/m1/s1
InChIKeyZMDFGQDWBBLCGT-LXTXKUOTSA-N
MW476.48 g/mol
LogP0.68
Rot. Bonds11

About methyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate

methyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate (PubChem CID 22213038) has the molecular formula C21H32O12 and a molecular weight of 476.48 g/mol. Its IUPAC name is methyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate
PubChem CID22213038
Molecular FormulaC21H32O12
Molecular Weight476.48 g/mol
Exact Mass476.19
IUPAC Namemethyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate
SMILESCOC(=O)CCC(C)COC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H32O12/c1-11(7-8-17(26)27-6)9-29-21-20(32-15(5)25)19(31-14(4)24)18(30-13(3)23)16(33-21)10-28-12(2)22/h11,16,18-21H,7-10H2,1-6H3/t11?,16-,18-,19+,20-,21?/m1/s1
InChIKeyZMDFGQDWBBLCGT-LXTXKUOTSA-N
XLogP0.68
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate with MolForge

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Related Compounds

Sucrose Acetate Isobutyrate
CID 31339
Sucrose diacetate hexaisobutyrate
CID 2735139
alpha-D-Glucopyranoside, beta-D-fructofuranosyl, diacetate hexakis(2-methylpropanoate)
CID 22061885
[(2R,3R,4S,5S)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 44588002
alpha-D-Galactopyranose, pentabutanoate
CID 3079328
[(2R,3R,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(3-methylbutanoyloxy)-2,5-bis(3-methylbutanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate
CID 70681490
D-Glucopyranose, 1,2,3,4,6-pentakis(3-methylbutanoate)
CID 21119020
isobutyryl(-3)[isobutyryl(-4)]Glc2Ac6Ac(b)-O-octyl
CID 162978372
[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate
CID 162988109
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate
CID 163077463
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate
CID 163193623
Sucrose octaisobutyrate
CID 128201

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate?
The IUPAC name of methyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate (CID 22213038) is methyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate.
What is the SMILES notation for methyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate?
The canonical SMILES for methyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate is COC(=O)CCC(C)COC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate?
The InChIKey is ZMDFGQDWBBLCGT-LXTXKUOTSA-N. The full InChI is InChI=1S/C21H32O12/c1-11(7-8-17(26)27-6)9-29-21-20(32-15(5)25)19(31-14(4)24)18(30-13(3)23)16(33-21)10-28-12(2)22/h11,16,18-21H,7-10H2,1-6H3/t11?,16-,18-,19+,20-,21?/m1/s1.
What are the key properties of methyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate?
methyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate has a molecular weight of 476.48 g/mol, XLogP of 0.68, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate is sourced from PubChem (CID 22213038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).