(1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol

C13H21O5P — CID 23420875

IUPAC(1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol
SMILESCCOP(=O)(OCC)[C@@H](O)[C@@H](O)c1cccc(C)c1
InChIInChI=1S/C13H21O5P/c1-4-17-19(16,18-5-2)13(15)12(14)11-8-6-7-10(3)9-11/h6-9,12-15H,4-5H2,1-3H3/t12-,13+/m0/s1
InChIKeyHZIMMOGTJAZBEW-QWHCGFSZSA-N
MW288.28 g/mol
LogP2.61
Rot. Bonds7

About (1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol

(1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol (PubChem CID 23420875) has the molecular formula C13H21O5P and a molecular weight of 288.28 g/mol. Its IUPAC name is (1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol
PubChem CID23420875
Molecular FormulaC13H21O5P
Molecular Weight288.28 g/mol
Exact Mass288.11
IUPAC Name(1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol
SMILESCCOP(=O)(OCC)[C@@H](O)[C@@H](O)c1cccc(C)c1
InChIInChI=1S/C13H21O5P/c1-4-17-19(16,18-5-2)13(15)12(14)11-8-6-7-10(3)9-11/h6-9,12-15H,4-5H2,1-3H3/t12-,13+/m0/s1
InChIKeyHZIMMOGTJAZBEW-QWHCGFSZSA-N
XLogP2.61
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene
CID 100953017
ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate
CID 125466808
2,2-diethoxy-1-(3-methylphenyl)ethanol
CID 79494986
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
(1R,2R)-1-(3-methylphenyl)propane-1,2-diol
CID 134966873
(1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol
CID 101084250
(R)-(3-bromophenyl)-diethoxyphosphorylmethanol
CID 129391567
2-ethoxy-1-(3-methylphenyl)pentan-1-ol
CID 116711307
1-(3-methylphenyl)-1-propoxypropan-2-one
CID 83225723
N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline
CID 25227809
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
1-[(3S)-1-methoxy-4-methylpentan-3-yl]-3-methylbenzene
CID 155032957

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol?
The IUPAC name of (1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol (CID 23420875) is (1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol.
What is the SMILES notation for (1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol?
The canonical SMILES for (1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol is CCOP(=O)(OCC)[C@@H](O)[C@@H](O)c1cccc(C)c1.
What is the InChIKey of (1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol?
The InChIKey is HZIMMOGTJAZBEW-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H21O5P/c1-4-17-19(16,18-5-2)13(15)12(14)11-8-6-7-10(3)9-11/h6-9,12-15H,4-5H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol?
(1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol has a molecular weight of 288.28 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol is sourced from PubChem (CID 23420875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).