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

C24H35FO13 — CID 70905938

IUPAC[(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5S)-3,4-diacetyloxy-6-(fluoromethyl)-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H]2OC(CF)[C@@H](C)[C@H](OC(C)=O)C2OC(C)=O)C(C)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H35FO13/c1-10-17(8-25)36-24(22(35-16(7)30)19(10)32-13(4)27)38-23-11(2)20(33-14(5)28)21(34-15(6)29)18(37-23)9-31-12(3)26/h10-11,17-24H,8-9H2,1-7H3/t10-,11?,17?,18-,19+,20?,21-,22?,23-,24-/m1/s1
InChIKeyGIKOOXLSULXEEX-NXYAGNMBSA-N
MW550.53 g/mol
LogP0.98
Rot. Bonds9

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

[(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5S)-3,4-diacetyloxy-6-(fluoromethyl)-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate (PubChem CID 70905938) has the molecular formula C24H35FO13 and a molecular weight of 550.53 g/mol. Its IUPAC name is [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5S)-3,4-diacetyloxy-6-(fluoromethyl)-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5S)-3,4-diacetyloxy-6-(fluoromethyl)-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
PubChem CID70905938
Molecular FormulaC24H35FO13
Molecular Weight550.53 g/mol
Exact Mass550.21
IUPAC Name[(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5S)-3,4-diacetyloxy-6-(fluoromethyl)-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H]2OC(CF)[C@@H](C)[C@H](OC(C)=O)C2OC(C)=O)C(C)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H35FO13/c1-10-17(8-25)36-24(22(35-16(7)30)19(10)32-13(4)27)38-23-11(2)20(33-14(5)28)21(34-15(6)29)18(37-23)9-31-12(3)26/h10-11,17-24H,8-9H2,1-7H3/t10-,11?,17?,18-,19+,20?,21-,22?,23-,24-/m1/s1
InChIKeyGIKOOXLSULXEEX-NXYAGNMBSA-N
XLogP0.98
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5S)-3,4-diacetyloxy-6-(fluoromethyl)-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5S)-3,4-diacetyloxy-6-(fluoromethyl)-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5S)-3,4-diacetyloxy-6-(fluoromethyl)-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate (CID 70905938) is [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5S)-3,4-diacetyloxy-6-(fluoromethyl)-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5S)-3,4-diacetyloxy-6-(fluoromethyl)-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5S)-3,4-diacetyloxy-6-(fluoromethyl)-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O[C@H]2OC(CF)[C@@H](C)[C@H](OC(C)=O)C2OC(C)=O)C(C)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5S)-3,4-diacetyloxy-6-(fluoromethyl)-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate?
The InChIKey is GIKOOXLSULXEEX-NXYAGNMBSA-N. The full InChI is InChI=1S/C24H35FO13/c1-10-17(8-25)36-24(22(35-16(7)30)19(10)32-13(4)27)38-23-11(2)20(33-14(5)28)21(34-15(6)29)18(37-23)9-31-12(3)26/h10-11,17-24H,8-9H2,1-7H3/t10-,11?,17?,18-,19+,20?,21-,22?,23-,24-/m1/s1.
What are the key properties of [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5S)-3,4-diacetyloxy-6-(fluoromethyl)-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate?
[(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5S)-3,4-diacetyloxy-6-(fluoromethyl)-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate has a molecular weight of 550.53 g/mol, XLogP of 0.98, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5S)-3,4-diacetyloxy-6-(fluoromethyl)-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 70905938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).