(S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol

C20H17O4P — CID 1000311

IUPAC(S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol
SMILESO=P(c1ccccc1)(c1ccccc1)[C@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17O4P/c21-20(15-11-12-18-19(13-15)24-14-23-18)25(22,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,20-21H,14H2/t20-/m0/s1
InChIKeyNZQPYVLMEYQPGN-FQEVSTJZSA-N
MW352.33 g/mol
LogP3.42
Rot. Bonds4

About (S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol

(S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol (PubChem CID 1000311) has the molecular formula C20H17O4P and a molecular weight of 352.33 g/mol. Its IUPAC name is (S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol.

Molecular Properties

Compound Name(S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol
PubChem CID1000311
Molecular FormulaC20H17O4P
Molecular Weight352.33 g/mol
Exact Mass352.09
IUPAC Name(S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol
SMILESO=P(c1ccccc1)(c1ccccc1)[C@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17O4P/c21-20(15-11-12-18-19(13-15)24-14-23-18)25(22,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,20-21H,14H2/t20-/m0/s1
InChIKeyNZQPYVLMEYQPGN-FQEVSTJZSA-N
XLogP3.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 53.42
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

(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol
CID 134884593
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)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine
CID 10948881
(S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol
CID 11913523
5-[methyl(phenyl)phosphoryl]-1,3-benzodioxole
CID 132523246
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol
CID 134844140
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
1,3-benzodioxol-5-yl-[phenyl-bis(trimethylsilyl)silyl]methanol
CID 23583843

Frequently Asked Questions

What is the IUPAC name of (S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol?
The IUPAC name of (S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol (CID 1000311) is (S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol.
What is the SMILES notation for (S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol?
The canonical SMILES for (S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol is O=P(c1ccccc1)(c1ccccc1)[C@H](O)c1ccc2c(c1)OCO2.
What is the InChIKey of (S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol?
The InChIKey is NZQPYVLMEYQPGN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17O4P/c21-20(15-11-12-18-19(13-15)24-14-23-18)25(22,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,20-21H,14H2/t20-/m0/s1.
What are the key properties of (S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol?
(S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol has a molecular weight of 352.33 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol is sourced from PubChem (CID 1000311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).