[(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate

C18H31FO8Si — CID 174043911

IUPAC[(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate
SMILESCC(=O)OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](F)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H31FO8Si/c1-10(20)24-15-14(19)13(9-23-28(7,8)18(4,5)6)27-17(26-12(3)22)16(15)25-11(2)21/h13-17H,9H2,1-8H3/t13-,14-,15+,16+,17?/m1/s1
InChIKeyXEEGPMVLUUSXST-ILUDGRTOSA-N
MW422.52 g/mol
LogP2.50
Rot. Bonds6

About [(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate

[(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate (PubChem CID 174043911) has the molecular formula C18H31FO8Si and a molecular weight of 422.52 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate
PubChem CID174043911
Molecular FormulaC18H31FO8Si
Molecular Weight422.52 g/mol
Exact Mass422.18
IUPAC Name[(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate
SMILESCC(=O)OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](F)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H31FO8Si/c1-10(20)24-15-14(19)13(9-23-28(7,8)18(4,5)6)27-17(26-12(3)22)16(15)25-11(2)21/h13-17H,9H2,1-8H3/t13-,14-,15+,16+,17?/m1/s1
InChIKeyXEEGPMVLUUSXST-ILUDGRTOSA-N
XLogP2.50
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate?
The IUPAC name of [(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate (CID 174043911) is [(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate is CC(=O)OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](F)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate?
The InChIKey is XEEGPMVLUUSXST-ILUDGRTOSA-N. The full InChI is InChI=1S/C18H31FO8Si/c1-10(20)24-15-14(19)13(9-23-28(7,8)18(4,5)6)27-17(26-12(3)22)16(15)25-11(2)21/h13-17H,9H2,1-8H3/t13-,14-,15+,16+,17?/m1/s1.
What are the key properties of [(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate?
[(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate has a molecular weight of 422.52 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate is sourced from PubChem (CID 174043911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).