[3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate

C33H44FO11P — CID 85174942

IUPAC[3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1OC(OP(=O)(Oc2ccccc2)Oc2ccccc2)C(F)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
InChIInChI=1S/C33H44FO11P/c1-31(2,3)28(35)39-20-23-25(41-29(36)32(4,5)6)26(42-30(37)33(7,8)9)24(34)27(40-23)45-46(38,43-21-16-12-10-13-17-21)44-22-18-14-11-15-19-22/h10-19,23-27H,20H2,1-9H3
InChIKeyBHTKPVMVIKGENE-UHFFFAOYSA-N
MW666.68 g/mol
LogP6.84
Rot. Bonds10

About [3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate

[3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 85174942) has the molecular formula C33H44FO11P and a molecular weight of 666.68 g/mol. Its IUPAC name is [3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID85174942
Molecular FormulaC33H44FO11P
Molecular Weight666.68 g/mol
Exact Mass666.26
IUPAC Name[3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1OC(OP(=O)(Oc2ccccc2)Oc2ccccc2)C(F)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
InChIInChI=1S/C33H44FO11P/c1-31(2,3)28(35)39-20-23-25(41-29(36)32(4,5)6)26(42-30(37)33(7,8)9)24(34)27(40-23)45-46(38,43-21-16-12-10-13-17-21)44-22-18-14-11-15-19-22/h10-19,23-27H,20H2,1-9H3
InChIKeyBHTKPVMVIKGENE-UHFFFAOYSA-N
XLogP6.84
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 15720037
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate
CID 24806964
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 101353700
[(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 141155693
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate
CID 71752382
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
[(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-hydroxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 163902189
[(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134953671
[(2R,3R,4S,5R,6R)-6-(4-bromophenyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90239755
[(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 57366047
[(3R,6R)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134974286
[(2S,3S,4R,5R,6S)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 124823713

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate (CID 85174942) is [3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1OC(OP(=O)(Oc2ccccc2)Oc2ccccc2)C(F)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C.
What is the InChIKey of [3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is BHTKPVMVIKGENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FO11P/c1-31(2,3)28(35)39-20-23-25(41-29(36)32(4,5)6)26(42-30(37)33(7,8)9)24(34)27(40-23)45-46(38,43-21-16-12-10-13-17-21)44-22-18-14-11-15-19-22/h10-19,23-27H,20H2,1-9H3.
What are the key properties of [3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate?
[3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 666.68 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 85174942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).