(2S,3R,4R,5S)-2-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]ethenyl]-4-methoxy-3-methyl-5-phenyloxolane

C22H35O7P — CID 167606766

IUPAC(2S,3R,4R,5S)-2-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]ethenyl]-4-methoxy-3-methyl-5-phenyloxolane
SMILESCO[C@@H]1[C@H](C)[C@@H](/C=C/P(=O)(OC(C)(C)OC)OC(C)(C)OC)O[C@H]1c1ccccc1
InChIInChI=1S/C22H35O7P/c1-16-18(27-20(19(16)24-6)17-12-10-9-11-13-17)14-15-30(23,28-21(2,3)25-7)29-22(4,5)26-8/h9-16,18-20H,1-8H3/b15-14+/t16-,18-,19-,20+/m1/s1
InChIKeyQGTLIRRVAVQJBS-SPJAQLDOSA-N
MW442.49 g/mol
LogP5.28
Rot. Bonds10

About (2S,3R,4R,5S)-2-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]ethenyl]-4-methoxy-3-methyl-5-phenyloxolane

(2S,3R,4R,5S)-2-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]ethenyl]-4-methoxy-3-methyl-5-phenyloxolane (PubChem CID 167606766) has the molecular formula C22H35O7P and a molecular weight of 442.49 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]ethenyl]-4-methoxy-3-methyl-5-phenyloxolane.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]ethenyl]-4-methoxy-3-methyl-5-phenyloxolane
PubChem CID167606766
Molecular FormulaC22H35O7P
Molecular Weight442.49 g/mol
Exact Mass442.21
IUPAC Name(2S,3R,4R,5S)-2-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]ethenyl]-4-methoxy-3-methyl-5-phenyloxolane
SMILESCO[C@@H]1[C@H](C)[C@@H](/C=C/P(=O)(OC(C)(C)OC)OC(C)(C)OC)O[C@H]1c1ccccc1
InChIInChI=1S/C22H35O7P/c1-16-18(27-20(19(16)24-6)17-12-10-9-11-13-17)14-15-30(23,28-21(2,3)25-7)29-22(4,5)26-8/h9-16,18-20H,1-8H3/b15-14+/t16-,18-,19-,20+/m1/s1
InChIKeyQGTLIRRVAVQJBS-SPJAQLDOSA-N
XLogP5.28
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

formyl-[(E)-2-[(2R,3R,4S,5S)-4-methoxy-5-phenyl-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphinic acid
CID 174069662
[(E)-2-[(2R,3R,4S,5S)-4-fluoro-5-phenyl-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methylphosphinic acid
CID 164947524
methyl (E)-3-[(2S,3S)-3-phenyloxiran-2-yl]prop-2-enoate
CID 11041861
[(2R,3R,4S,5S)-3,4-dimethoxy-5-phenyloxolan-2-yl]methanol
CID 156513644
[(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate
CID 161447624
(2R,3S)-2-(2-methylprop-1-enyl)-3-phenyloxirane
CID 135545500
(E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal
CID 22845978
(2R,3S)-2-methyl-3-phenyloxirane
CID 6452030
(2R)-2-methyl-3-phenyloxirane
CID 12040001
(2R,3S,5R,6S)-3,4-dimethyl-2-phenyl-5,6-bis[(E)-2-phenylethenyl]morpholine
CID 11349970
(2R,3R,4R,5R,6S)-2-methoxy-3,5-dimethyl-6-phenyloxan-4-ol
CID 101454315
4-[(2-methylpropan-2-yl)oxy-phenylphosphoryl]morpholine
CID 101075914

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]ethenyl]-4-methoxy-3-methyl-5-phenyloxolane?
The IUPAC name of (2S,3R,4R,5S)-2-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]ethenyl]-4-methoxy-3-methyl-5-phenyloxolane (CID 167606766) is (2S,3R,4R,5S)-2-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]ethenyl]-4-methoxy-3-methyl-5-phenyloxolane.
What is the SMILES notation for (2S,3R,4R,5S)-2-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]ethenyl]-4-methoxy-3-methyl-5-phenyloxolane?
The canonical SMILES for (2S,3R,4R,5S)-2-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]ethenyl]-4-methoxy-3-methyl-5-phenyloxolane is CO[C@@H]1[C@H](C)[C@@H](/C=C/P(=O)(OC(C)(C)OC)OC(C)(C)OC)O[C@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4R,5S)-2-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]ethenyl]-4-methoxy-3-methyl-5-phenyloxolane?
The InChIKey is QGTLIRRVAVQJBS-SPJAQLDOSA-N. The full InChI is InChI=1S/C22H35O7P/c1-16-18(27-20(19(16)24-6)17-12-10-9-11-13-17)14-15-30(23,28-21(2,3)25-7)29-22(4,5)26-8/h9-16,18-20H,1-8H3/b15-14+/t16-,18-,19-,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S)-2-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]ethenyl]-4-methoxy-3-methyl-5-phenyloxolane?
(2S,3R,4R,5S)-2-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]ethenyl]-4-methoxy-3-methyl-5-phenyloxolane has a molecular weight of 442.49 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]ethenyl]-4-methoxy-3-methyl-5-phenyloxolane is sourced from PubChem (CID 167606766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).