[(2S,4S,5S)-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-19-formyloxynonadecyl]-4,5-dimethyloxan-3-yl] acetate

C41H62FO9P — CID 165039680

IUPAC[(2S,4S,5S)-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-19-formyloxynonadecyl]-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)OC([C@@H](F)CCCCCCCCCCCCCCCCCCOC=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C41H62FO9P/c1-33-34(2)40(47-35(3)44)41(51-52(45,49-36-26-20-18-21-27-36)50-37-28-22-19-23-29-37)48-39(33)38(42)30-24-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25-31-46-32-43/h18-23,26-29,32-34,38-41H,4-17,24-25,30-31H2,1-3H3/t33-,34-,38-,39?,40?,41-/m0/s1
InChIKeyMRUDJSKRWKDCTQ-VDCQMYBESA-N
MW748.91 g/mol
LogP11.34
Rot. Bonds28

About [(2S,4S,5S)-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-19-formyloxynonadecyl]-4,5-dimethyloxan-3-yl] acetate

[(2S,4S,5S)-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-19-formyloxynonadecyl]-4,5-dimethyloxan-3-yl] acetate (PubChem CID 165039680) has the molecular formula C41H62FO9P and a molecular weight of 748.91 g/mol. Its IUPAC name is [(2S,4S,5S)-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-19-formyloxynonadecyl]-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,5S)-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-19-formyloxynonadecyl]-4,5-dimethyloxan-3-yl] acetate
PubChem CID165039680
Molecular FormulaC41H62FO9P
Molecular Weight748.91 g/mol
Exact Mass748.41
IUPAC Name[(2S,4S,5S)-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-19-formyloxynonadecyl]-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)OC([C@@H](F)CCCCCCCCCCCCCCCCCCOC=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C41H62FO9P/c1-33-34(2)40(47-35(3)44)41(51-52(45,49-36-26-20-18-21-27-36)50-37-28-22-19-23-29-37)48-39(33)38(42)30-24-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25-31-46-32-43/h18-23,26-29,32-34,38-41H,4-17,24-25,30-31H2,1-3H3/t33-,34-,38-,39?,40?,41-/m0/s1
InChIKeyMRUDJSKRWKDCTQ-VDCQMYBESA-N
XLogP11.34
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.91
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate
CID 164809873
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate
CID 14778336
[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate
CID 118894753
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 15720037
[(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885704
[(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
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,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate
CID 154592526
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate
CID 71752382
phenyl 5-formyloxy-2-phenylpentanoate
CID 174942260
[(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate
CID 174144623

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-19-formyloxynonadecyl]-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2S,4S,5S)-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-19-formyloxynonadecyl]-4,5-dimethyloxan-3-yl] acetate (CID 165039680) is [(2S,4S,5S)-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-19-formyloxynonadecyl]-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,4S,5S)-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-19-formyloxynonadecyl]-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2S,4S,5S)-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-19-formyloxynonadecyl]-4,5-dimethyloxan-3-yl] acetate is CC(=O)OC1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)OC([C@@H](F)CCCCCCCCCCCCCCCCCCOC=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,4S,5S)-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-19-formyloxynonadecyl]-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is MRUDJSKRWKDCTQ-VDCQMYBESA-N. The full InChI is InChI=1S/C41H62FO9P/c1-33-34(2)40(47-35(3)44)41(51-52(45,49-36-26-20-18-21-27-36)50-37-28-22-19-23-29-37)48-39(33)38(42)30-24-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25-31-46-32-43/h18-23,26-29,32-34,38-41H,4-17,24-25,30-31H2,1-3H3/t33-,34-,38-,39?,40?,41-/m0/s1.
What are the key properties of [(2S,4S,5S)-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-19-formyloxynonadecyl]-4,5-dimethyloxan-3-yl] acetate?
[(2S,4S,5S)-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-19-formyloxynonadecyl]-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 748.91 g/mol, XLogP of 11.34, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-19-formyloxynonadecyl]-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 165039680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).