[(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate

C14H22O7S — CID 134972428

IUPAC[(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
SMILESCCS[C@@H]1OC(C)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H22O7S/c1-6-22-14-13(21-10(5)17)12(20-9(4)16)11(7(2)18-14)19-8(3)15/h7,11-14H,6H2,1-5H3/t7?,11-,12?,13?,14-/m0/s1
InChIKeyBSQTXTAGEJNXTK-IYBHGPIJSA-N
MW334.39 g/mol
LogP1.28
Rot. Bonds5

About [(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate

[(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate (PubChem CID 134972428) has the molecular formula C14H22O7S and a molecular weight of 334.39 g/mol. Its IUPAC name is [(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
PubChem CID134972428
Molecular FormulaC14H22O7S
Molecular Weight334.39 g/mol
Exact Mass334.11
IUPAC Name[(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
SMILESCCS[C@@H]1OC(C)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H22O7S/c1-6-22-14-13(21-10(5)17)12(20-9(4)16)11(7(2)18-14)19-8(3)15/h7,11-14H,6H2,1-5H3/t7?,11-,12?,13?,14-/m0/s1
InChIKeyBSQTXTAGEJNXTK-IYBHGPIJSA-N
XLogP1.28
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,6-tetra-O-acetyl-1-S-acetyl-1-thiohexopyranose
CID 259717
2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl Ethylxanthate
CID 5481351
alpha-D-Glucopyranose, 1-thio-, 1,2,3,4,6-pentaacetate
CID 101166
(3,4,5-Triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate
CID 248661
1-Thio-beta-D-glucose pentaacetate
CID 112967
Methyl 2,3,4,6-tetra-O-acetyl-beta-D-thiogalactopyranoside
CID 10883373
Ethyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10960161
Methyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranoside
CID 11164827
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate
CID 11111900
(3,4,5-Triacetyloxy-6-ethylsulfanyl-oxan-2-yl)methyl ethanoate
CID 239090
[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate
CID 69115622
[(2R,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxythian-2-yl]methyl acetate
CID 13833310

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate?
The IUPAC name of [(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate (CID 134972428) is [(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate is CCS[C@@H]1OC(C)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate?
The InChIKey is BSQTXTAGEJNXTK-IYBHGPIJSA-N. The full InChI is InChI=1S/C14H22O7S/c1-6-22-14-13(21-10(5)17)12(20-9(4)16)11(7(2)18-14)19-8(3)15/h7,11-14H,6H2,1-5H3/t7?,11-,12?,13?,14-/m0/s1.
What are the key properties of [(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate?
[(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate has a molecular weight of 334.39 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 134972428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).