[(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate

C20H20FNO10 — CID 170261741

IUPAC[(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](ON2C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C20H20FNO10/c1-9(23)28-8-14-15(21)16(29-10(2)24)17(30-11(3)25)20(31-14)32-22-18(26)12-6-4-5-7-13(12)19(22)27/h4-7,14-17,20H,8H2,1-3H3/t14?,15-,16-,17+,20-/m0/s1
InChIKeyVGTSIWNUXDPXNP-SUBGPWMZSA-N
MW453.38 g/mol
LogP0.70
Rot. Bonds6

About [(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate

[(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate (PubChem CID 170261741) has the molecular formula C20H20FNO10 and a molecular weight of 453.38 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate
PubChem CID170261741
Molecular FormulaC20H20FNO10
Molecular Weight453.38 g/mol
Exact Mass453.11
IUPAC Name[(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](ON2C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C20H20FNO10/c1-9(23)28-8-14-15(21)16(29-10(2)24)17(30-11(3)25)20(31-14)32-22-18(26)12-6-4-5-7-13(12)19(22)27/h4-7,14-17,20H,8H2,1-3H3/t14?,15-,16-,17+,20-/m0/s1
InChIKeyVGTSIWNUXDPXNP-SUBGPWMZSA-N
XLogP0.70
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 10435139
[(2R,3R,4R,5R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 102239836
[(3R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 134850004
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 22870722
[(2R,3S,4R,5R,6S)-4,6-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11828773
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 102119740
[3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
CID 14727652
[(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134974820
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
CID 11037504
[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
CID 124546018
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 102182600
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenoxyoxan-2-yl]methyl acetate
CID 67555011

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate (CID 170261741) is [(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](ON2C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1F.
What is the InChIKey of [(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate?
The InChIKey is VGTSIWNUXDPXNP-SUBGPWMZSA-N. The full InChI is InChI=1S/C20H20FNO10/c1-9(23)28-8-14-15(21)16(29-10(2)24)17(30-11(3)25)20(31-14)32-22-18(26)12-6-4-5-7-13(12)19(22)27/h4-7,14-17,20H,8H2,1-3H3/t14?,15-,16-,17+,20-/m0/s1.
What are the key properties of [(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate?
[(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate has a molecular weight of 453.38 g/mol, XLogP of 0.70, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate is sourced from PubChem (CID 170261741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).