[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate

C16H18FNO7S — CID 67233052

IUPAC[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccc(F)nc2)OC[C@H]1OC(C)=O
InChIInChI=1S/C16H18FNO7S/c1-8(19)23-12-7-22-16(26-11-4-5-13(17)18-6-11)15(25-10(3)21)14(12)24-9(2)20/h4-6,12,14-16H,7H2,1-3H3/t12-,14+,15-,16+/m1/s1
InChIKeyPMJAHGDYOHQSJI-BVUBDWEXSA-N
MW387.39 g/mol
LogP1.46
Rot. Bonds5

About [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate (PubChem CID 67233052) has the molecular formula C16H18FNO7S and a molecular weight of 387.39 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate
PubChem CID67233052
Molecular FormulaC16H18FNO7S
Molecular Weight387.39 g/mol
Exact Mass387.08
IUPAC Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccc(F)nc2)OC[C@H]1OC(C)=O
InChIInChI=1S/C16H18FNO7S/c1-8(19)23-12-7-22-16(26-11-4-5-13(17)18-6-11)15(25-10(3)21)14(12)24-9(2)20/h4-6,12,14-16H,7H2,1-3H3/t12-,14+,15-,16+/m1/s1
InChIKeyPMJAHGDYOHQSJI-BVUBDWEXSA-N
XLogP1.46
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate (CID 67233052) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccc(F)nc2)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate?
The InChIKey is PMJAHGDYOHQSJI-BVUBDWEXSA-N. The full InChI is InChI=1S/C16H18FNO7S/c1-8(19)23-12-7-22-16(26-11-4-5-13(17)18-6-11)15(25-10(3)21)14(12)24-9(2)20/h4-6,12,14-16H,7H2,1-3H3/t12-,14+,15-,16+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate?
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate has a molecular weight of 387.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate is sourced from PubChem (CID 67233052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).