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

C18H26O13S — CID 102281278

IUPACmethyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H26O13S/c1-9(19)27-8-13-15(28-10(2)20)16(29-11(3)21)17(30-12(4)22)18(31-13)32(24,25)7-6-14(23)26-5/h13,15-18H,6-8H2,1-5H3/t13-,15-,16+,17-,18+/m1/s1
InChIKeyBDHGRCLJKZOVMN-LHKMKVQPSA-N
MW482.46 g/mol
LogP-0.95
Rot. Bonds9

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

methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate (PubChem CID 102281278) has the molecular formula C18H26O13S and a molecular weight of 482.46 g/mol. Its IUPAC name is methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate
PubChem CID102281278
Molecular FormulaC18H26O13S
Molecular Weight482.46 g/mol
Exact Mass482.11
IUPAC Namemethyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H26O13S/c1-9(19)27-8-13-15(28-10(2)20)16(29-11(3)21)17(30-12(4)22)18(31-13)32(24,25)7-6-14(23)26-5/h13,15-18H,6-8H2,1-5H3/t13-,15-,16+,17-,18+/m1/s1
InChIKeyBDHGRCLJKZOVMN-LHKMKVQPSA-N
XLogP-0.95
TPSA174.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Related Compounds

[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate
CID 102281277
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
N,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid
CID 11670744
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate?
The IUPAC name of methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate (CID 102281278) is methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)[C@@H]1O[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 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate?
The InChIKey is BDHGRCLJKZOVMN-LHKMKVQPSA-N. The full InChI is InChI=1S/C18H26O13S/c1-9(19)27-8-13-15(28-10(2)20)16(29-11(3)21)17(30-12(4)22)18(31-13)32(24,25)7-6-14(23)26-5/h13,15-18H,6-8H2,1-5H3/t13-,15-,16+,17-,18+/m1/s1.
What are the key properties of methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate?
methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate has a molecular weight of 482.46 g/mol, XLogP of -0.95, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate is sourced from PubChem (CID 102281278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).