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

C14H22O7S — CID 138981488

IUPAC[(3R,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+/m1/s1
InChIKeyBSQTXTAGEJNXTK-WBEDBHQHSA-N
MW334.39 g/mol
LogP1.28
Rot. Bonds5

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

[(3R,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate (PubChem CID 138981488) has the molecular formula C14H22O7S and a molecular weight of 334.39 g/mol. Its IUPAC name is [(3R,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
PubChem CID138981488
Molecular FormulaC14H22O7S
Molecular Weight334.39 g/mol
Exact Mass334.11
IUPAC Name[(3R,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+/m1/s1
InChIKeyBSQTXTAGEJNXTK-WBEDBHQHSA-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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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate?
The IUPAC name of [(3R,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate (CID 138981488) is [(3R,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(3R,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 [(3R,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate?
The InChIKey is BSQTXTAGEJNXTK-WBEDBHQHSA-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+/m1/s1.
What are the key properties of [(3R,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate?
[(3R,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 [(3R,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 138981488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).