[2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate

C27H42FO17P — CID 164809893

IUPAC[2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(=O)OC[C@H](F)[C@H]1O[C@@H](OP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H42FO17P/c1-14(29)36-11-18(28)19-20(41-15(2)30)21(42-16(3)31)22(43-17(4)32)23(44-19)45-46(35,39-12-37-24(33)26(5,6)7)40-13-38-25(34)27(8,9)10/h18-23H,11-13H2,1-10H3/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKeyUKXROMWHFFTLKE-GOMYTPFNSA-N
MW688.59 g/mol
LogP2.66
Rot. Bonds14

About [2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 164809893) has the molecular formula C27H42FO17P and a molecular weight of 688.59 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID164809893
Molecular FormulaC27H42FO17P
Molecular Weight688.59 g/mol
Exact Mass688.21
IUPAC Name[2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(=O)OC[C@H](F)[C@H]1O[C@@H](OP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H42FO17P/c1-14(29)36-11-18(28)19-20(41-15(2)30)21(42-16(3)31)22(43-17(4)32)23(44-19)45-46(35,39-12-37-24(33)26(5,6)7)40-13-38-25(34)27(8,9)10/h18-23H,11-13H2,1-10H3/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKeyUKXROMWHFFTLKE-GOMYTPFNSA-N
XLogP2.66
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.59
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate
CID 155091138
[2-fluoro-2-[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]ethyl] acetate
CID 155091236
[(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate
CID 164809873
propan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate
CID 162767585
[[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 118603469
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate
CID 10410187
[[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 118603430
[(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate
CID 69116476
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
CID 14216846
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate
CID 15720043
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate
CID 70408425

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 164809893) is [2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(=O)OC[C@H](F)[C@H]1O[C@@H](OP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is UKXROMWHFFTLKE-GOMYTPFNSA-N. The full InChI is InChI=1S/C27H42FO17P/c1-14(29)36-11-18(28)19-20(41-15(2)30)21(42-16(3)31)22(43-17(4)32)23(44-19)45-46(35,39-12-37-24(33)26(5,6)7)40-13-38-25(34)27(8,9)10/h18-23H,11-13H2,1-10H3/t18-,19+,20+,21-,22-,23-/m0/s1.
What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?
[2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 688.59 g/mol, XLogP of 2.66, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 164809893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).