[4,5-diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate

C23H28O11S — CID 134841410

IUPAC[4,5-diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESC#CCCOC1OC(COS(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H28O11S/c1-6-7-12-29-23-22(33-17(5)26)21(32-16(4)25)20(31-15(3)24)19(34-23)13-30-35(27,28)18-10-8-14(2)9-11-18/h1,8-11,19-23H,7,12-13H2,2-5H3
InChIKeyPAOWAUUTXOWZKS-UHFFFAOYSA-N
MW512.53 g/mol
LogP1.26
Rot. Bonds10

About [4,5-diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate

[4,5-diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (PubChem CID 134841410) has the molecular formula C23H28O11S and a molecular weight of 512.53 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
PubChem CID134841410
Molecular FormulaC23H28O11S
Molecular Weight512.53 g/mol
Exact Mass512.14
IUPAC Name[4,5-diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESC#CCCOC1OC(COS(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H28O11S/c1-6-7-12-29-23-22(33-17(5)26)21(32-16(4)25)20(31-15(3)24)19(34-23)13-30-35(27,28)18-10-8-14(2)9-11-18/h1,8-11,19-23H,7,12-13H2,2-5H3
InChIKeyPAOWAUUTXOWZKS-UHFFFAOYSA-N
XLogP1.26
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
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2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10500486
[6-Methoxy-3,4-bis-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 359615
1,6-Anhydro-3,4-O-isopropylidene-2-tosyl-B-D-galactopyranose
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[4-(4,4a,8,8a-Tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-1,3-dioxan-5-yl] 4-methylbenzenesulfonate
CID 251377
[4,5,6-Triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 230399
4,6-di-O-acetyl-2-O-tosyl-myo-inositol 1,3,5-orthoformate
CID 139060698
(4,4-Dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl) 4-methylbenzenesulfonate
CID 219715
Methyl 2,3-o-(1-methylethylidene)-4-o-[(4-methylphenyl)sulfonyl]pentopyranoside
CID 253937
2-({1,3-Bis[(4-methylbenzenesulfonyl)oxy]propan-2-yl}oxy)oxane
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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (CID 134841410) is [4,5-diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is C#CCCOC1OC(COS(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The InChIKey is PAOWAUUTXOWZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O11S/c1-6-7-12-29-23-22(33-17(5)26)21(32-16(4)25)20(31-15(3)24)19(34-23)13-30-35(27,28)18-10-8-14(2)9-11-18/h1,8-11,19-23H,7,12-13H2,2-5H3.
What are the key properties of [4,5-diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
[4,5-diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate has a molecular weight of 512.53 g/mol, XLogP of 1.26, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 134841410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).