(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol

C22H21O4P — CID 134884593

IUPAC(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol
SMILESC[C@@H]([C@@H](O)c1ccc2c(c1)OCO2)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21O4P/c1-16(22(23)17-12-13-20-21(14-17)26-15-25-20)27(24,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,16,22-23H,15H2,1H3/t16-,22+/m0/s1
InChIKeyMSZOYVQTTLRNNE-KSFYIVLOSA-N
MW380.38 g/mol
LogP3.85
Rot. Bonds5

About (1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol

(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol (PubChem CID 134884593) has the molecular formula C22H21O4P and a molecular weight of 380.38 g/mol. Its IUPAC name is (1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol
PubChem CID134884593
Molecular FormulaC22H21O4P
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol
SMILESC[C@@H]([C@@H](O)c1ccc2c(c1)OCO2)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21O4P/c1-16(22(23)17-12-13-20-21(14-17)26-15-25-20)27(24,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,16,22-23H,15H2,1H3/t16-,22+/m0/s1
InChIKeyMSZOYVQTTLRNNE-KSFYIVLOSA-N
XLogP3.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol
CID 1000311
1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine
CID 12018362
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
(1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine
CID 10948881
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol
CID 134844140
5-[methyl(phenyl)phosphoryl]-1,3-benzodioxole
CID 132523246
methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 102399191
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
(S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol
CID 11913523

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol?
The IUPAC name of (1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol (CID 134884593) is (1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol.
What is the SMILES notation for (1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol?
The canonical SMILES for (1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol is C[C@@H]([C@@H](O)c1ccc2c(c1)OCO2)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol?
The InChIKey is MSZOYVQTTLRNNE-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H21O4P/c1-16(22(23)17-12-13-20-21(14-17)26-15-25-20)27(24,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,16,22-23H,15H2,1H3/t16-,22+/m0/s1.
What are the key properties of (1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol?
(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol has a molecular weight of 380.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol is sourced from PubChem (CID 134884593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).