[4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate

C27H32BF4O4P — CID 90660915

IUPAC[4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate
SMILESCOCC1OC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(OC)C1OC.F[B-](F)(F)F
InChIInChI=1S/C27H32O4P.BF4/c1-28-20-25-27(30-3)24(29-2)19-26(31-25)32(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;2-1(3,4)5/h4-18,24-27H,19-20H2,1-3H3;/q+1;-1
InChIKeyGXISSVJBSGFSOY-UHFFFAOYSA-N
MW538.33 g/mol
LogP5.07
Rot. Bonds8

About [4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate

[4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate (PubChem CID 90660915) has the molecular formula C27H32BF4O4P and a molecular weight of 538.33 g/mol. Its IUPAC name is [4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate.

Molecular Properties

Compound Name[4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate
PubChem CID90660915
Molecular FormulaC27H32BF4O4P
Molecular Weight538.33 g/mol
Exact Mass538.21
IUPAC Name[4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate
SMILESCOCC1OC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(OC)C1OC.F[B-](F)(F)F
InChIInChI=1S/C27H32O4P.BF4/c1-28-20-25-27(30-3)24(29-2)19-26(31-25)32(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;2-1(3,4)5/h4-18,24-27H,19-20H2,1-3H3;/q+1;-1
InChIKeyGXISSVJBSGFSOY-UHFFFAOYSA-N
XLogP5.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.33
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

triphenyl-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]phosphanium
CID 11828410
(2R,3R,4R,6R)-3,4-dimethoxy-2-(methoxymethyl)-6-propan-2-yloxyoxane
CID 121003650
(2S,3R,4S,5R,6R)-2,4,5-trimethoxy-6-(methoxymethyl)-3-phenylmethoxyoxane
CID 70289541
(2R,3S,4R,6R)-6-[4-[(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]furan-2-yl]-3,4-dimethoxy-2-(methoxymethyl)oxane
CID 101261998
5-[4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione
CID 102502794
5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione
CID 72711768
(2S,3S,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 67155731
(3aS,5R,6R,6aS)-6-methoxy-5-(methoxymethyl)-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 102504528
(2R,3R,4S,5R,6R)-2,4,5-trimethoxy-6-(methoxymethyl)-3-phenylselanyloxane
CID 102307527
bromomethyl-[5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]furan-2-yl]-dimethylsilane
CID 101261985
(2R,3S,5R,6S)-3-methoxy-2-(methoxymethyl)-5-phenylmethoxy-6-prop-2-enyloxane
CID 11771197
(2R,3R,4S)-3-methoxy-2-(methoxymethyl)-6-methyloxan-4-ol
CID 174116775

Frequently Asked Questions

What is the IUPAC name of [4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate?
The IUPAC name of [4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate (CID 90660915) is [4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate.
What is the SMILES notation for [4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate?
The canonical SMILES for [4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate is COCC1OC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(OC)C1OC.F[B-](F)(F)F.
What is the InChIKey of [4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate?
The InChIKey is GXISSVJBSGFSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4P.BF4/c1-28-20-25-27(30-3)24(29-2)19-26(31-25)32(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;2-1(3,4)5/h4-18,24-27H,19-20H2,1-3H3;/q+1;-1.
What are the key properties of [4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate?
[4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate has a molecular weight of 538.33 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate is sourced from PubChem (CID 90660915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).