[(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C27H39FO16 — CID 118894783

IUPAC[(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](OCCF)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C27H39FO16/c1-12-19(10-36-13(2)29)42-26(35-9-8-28)24(21(12)38-15(4)31)44-27-25(41-18(7)34)23(40-17(6)33)22(39-16(5)32)20(43-27)11-37-14(3)30/h12,19-27H,8-11H2,1-7H3/t12-,19+,20-,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChIKeyPNTLQKPYKMNXAK-NVJPLZJYSA-N
MW638.59 g/mol
LogP0.30
Rot. Bonds13

About [(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 118894783) has the molecular formula C27H39FO16 and a molecular weight of 638.59 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID118894783
Molecular FormulaC27H39FO16
Molecular Weight638.59 g/mol
Exact Mass638.22
IUPAC Name[(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](OCCF)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C27H39FO16/c1-12-19(10-36-13(2)29)42-26(35-9-8-28)24(21(12)38-15(4)31)44-27-25(41-18(7)34)23(40-17(6)33)22(39-16(5)32)20(43-27)11-37-14(3)30/h12,19-27H,8-11H2,1-7H3/t12-,19+,20-,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChIKeyPNTLQKPYKMNXAK-NVJPLZJYSA-N
XLogP0.30
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.59
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 118894783) is [(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](OCCF)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is PNTLQKPYKMNXAK-NVJPLZJYSA-N. The full InChI is InChI=1S/C27H39FO16/c1-12-19(10-36-13(2)29)42-26(35-9-8-28)24(21(12)38-15(4)31)44-27-25(41-18(7)34)23(40-17(6)33)22(39-16(5)32)20(43-27)11-37-14(3)30/h12,19-27H,8-11H2,1-7H3/t12-,19+,20-,21+,22-,23+,24+,25+,26+,27-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 638.59 g/mol, XLogP of 0.30, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 118894783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).