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

C12H16F2O8 — CID 174144673

IUPAC[(3S,6R)-3,5-diacetyloxy-2-(difluoromethyl)-6-hydroxyoxan-4-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](O)OC(C(F)F)[C@H]1OC(C)=O
InChIInChI=1S/C12H16F2O8/c1-4(15)19-7-8(20-5(2)16)10(21-6(3)17)12(18)22-9(7)11(13)14/h7-12,18H,1-3H3/t7-,8?,9?,10?,12+/m0/s1
InChIKeyLRACAUAMFBFJCC-LPKSZHRFSA-N
MW326.25 g/mol
LogP-0.24
Rot. Bonds4

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

[(3S,6R)-3,5-diacetyloxy-2-(difluoromethyl)-6-hydroxyoxan-4-yl] acetate (PubChem CID 174144673) has the molecular formula C12H16F2O8 and a molecular weight of 326.25 g/mol. Its IUPAC name is [(3S,6R)-3,5-diacetyloxy-2-(difluoromethyl)-6-hydroxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-3,5-diacetyloxy-2-(difluoromethyl)-6-hydroxyoxan-4-yl] acetate
PubChem CID174144673
Molecular FormulaC12H16F2O8
Molecular Weight326.25 g/mol
Exact Mass326.08
IUPAC Name[(3S,6R)-3,5-diacetyloxy-2-(difluoromethyl)-6-hydroxyoxan-4-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](O)OC(C(F)F)[C@H]1OC(C)=O
InChIInChI=1S/C12H16F2O8/c1-4(15)19-7-8(20-5(2)16)10(21-6(3)17)12(18)22-9(7)11(13)14/h7-12,18H,1-3H3/t7-,8?,9?,10?,12+/m0/s1
InChIKeyLRACAUAMFBFJCC-LPKSZHRFSA-N
XLogP-0.24
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-2-[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]ethyl] acetate
CID 155091236
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686
[(2S,3R,4S,5R)-2,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-3-yl] acetate
CID 91845036
[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate
CID 85216119
[(2R,3R,4S,5S)-4-acetyloxy-2,5-di(propan-2-yl)oxolan-3-yl] acetate
CID 164775782
methyl 3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 14077890
methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 26470996
[5-acetamido-3-acetyloxy-2-(difluoromethyl)-6-ethyloxan-4-yl] acetate
CID 166650062

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3,5-diacetyloxy-2-(difluoromethyl)-6-hydroxyoxan-4-yl] acetate?
The IUPAC name of [(3S,6R)-3,5-diacetyloxy-2-(difluoromethyl)-6-hydroxyoxan-4-yl] acetate (CID 174144673) is [(3S,6R)-3,5-diacetyloxy-2-(difluoromethyl)-6-hydroxyoxan-4-yl] acetate.
What is the SMILES notation for [(3S,6R)-3,5-diacetyloxy-2-(difluoromethyl)-6-hydroxyoxan-4-yl] acetate?
The canonical SMILES for [(3S,6R)-3,5-diacetyloxy-2-(difluoromethyl)-6-hydroxyoxan-4-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@H](O)OC(C(F)F)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,6R)-3,5-diacetyloxy-2-(difluoromethyl)-6-hydroxyoxan-4-yl] acetate?
The InChIKey is LRACAUAMFBFJCC-LPKSZHRFSA-N. The full InChI is InChI=1S/C12H16F2O8/c1-4(15)19-7-8(20-5(2)16)10(21-6(3)17)12(18)22-9(7)11(13)14/h7-12,18H,1-3H3/t7-,8?,9?,10?,12+/m0/s1.
What are the key properties of [(3S,6R)-3,5-diacetyloxy-2-(difluoromethyl)-6-hydroxyoxan-4-yl] acetate?
[(3S,6R)-3,5-diacetyloxy-2-(difluoromethyl)-6-hydroxyoxan-4-yl] acetate has a molecular weight of 326.25 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3,5-diacetyloxy-2-(difluoromethyl)-6-hydroxyoxan-4-yl] acetate is sourced from PubChem (CID 174144673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).