bis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol

C35H40O6P2+2 — CID 175697652

IUPACbis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol
SMILESCC(O)C(C)C(O)c1ccccc1.O[P+](O)(c1ccccc1)c1ccccc1.O[P+](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C12H12O2P.C11H16O2/c2*13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-8(9(2)12)11(13)10-6-4-3-5-7-10/h2*1-10,13-14H;3-9,11-13H,1-2H3/q2*+1;
InChIKeyZFIJHTPVVMTBQN-UHFFFAOYSA-N
MW618.65 g/mol
LogP4.68
Rot. Bonds7

About bis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol

bis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol (PubChem CID 175697652) has the molecular formula C35H40O6P2+2 and a molecular weight of 618.65 g/mol. Its IUPAC name is bis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol.

Molecular Properties

Compound Namebis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol
PubChem CID175697652
Molecular FormulaC35H40O6P2+2
Molecular Weight618.65 g/mol
Exact Mass618.23
IUPAC Namebis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol
SMILESCC(O)C(C)C(O)c1ccccc1.O[P+](O)(c1ccccc1)c1ccccc1.O[P+](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C12H12O2P.C11H16O2/c2*13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-8(9(2)12)11(13)10-6-4-3-5-7-10/h2*1-10,13-14H;3-9,11-13H,1-2H3/q2*+1;
InChIKeyZFIJHTPVVMTBQN-UHFFFAOYSA-N
XLogP4.68
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 54.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
CID 71349785
bis(dihydroxy(diphenyl)phosphanium);3,6-dimethylheptane-2,4-diol
CID 175697698
1,2-diphenylethane-1,2-diol
CID 159073808
benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol
CID 90415749
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
(2S)-2-chloro-1-phenylpropan-1-ol
CID 146730708
1-phenylethane-1,2-diol;1-phenylpropane-1,2-diol
CID 159196107
benzene;2-phenylethane-1,1,2-triol
CID 174439943
(1S)-1-phenylethanol
CID 157125626
(1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol
CID 101021002
(1S,2R,3S)-2-methyl-1,5-diphenylpentane-1,3-diol
CID 101011502

Frequently Asked Questions

What is the IUPAC name of bis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol?
The IUPAC name of bis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol (CID 175697652) is bis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol.
What is the SMILES notation for bis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol?
The canonical SMILES for bis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol is CC(O)C(C)C(O)c1ccccc1.O[P+](O)(c1ccccc1)c1ccccc1.O[P+](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol?
The InChIKey is ZFIJHTPVVMTBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12O2P.C11H16O2/c2*13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-8(9(2)12)11(13)10-6-4-3-5-7-10/h2*1-10,13-14H;3-9,11-13H,1-2H3/q2*+1;.
What are the key properties of bis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol?
bis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol has a molecular weight of 618.65 g/mol, XLogP of 4.68, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol is sourced from PubChem (CID 175697652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).