(1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol

C12H17O4P — CID 57315099

IUPAC(1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol
SMILESCOP(=O)(OC)[C@H](O)C=C(C)c1ccccc1
InChIInChI=1S/C12H17O4P/c1-10(11-7-5-4-6-8-11)9-12(13)17(14,15-2)16-3/h4-9,12-13H,1-3H3/t12-/m0/s1
InChIKeyCCQZGUUHNCQFMD-LBPRGKRZSA-N
MW256.24 g/mol
LogP2.89
Rot. Bonds5

About (1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol

(1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol (PubChem CID 57315099) has the molecular formula C12H17O4P and a molecular weight of 256.24 g/mol. Its IUPAC name is (1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol.

Molecular Properties

Compound Name(1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol
PubChem CID57315099
Molecular FormulaC12H17O4P
Molecular Weight256.24 g/mol
Exact Mass256.09
IUPAC Name(1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol
SMILESCOP(=O)(OC)[C@H](O)C=C(C)c1ccccc1
InChIInChI=1S/C12H17O4P/c1-10(11-7-5-4-6-8-11)9-12(13)17(14,15-2)16-3/h4-9,12-13H,1-3H3/t12-/m0/s1
InChIKeyCCQZGUUHNCQFMD-LBPRGKRZSA-N
XLogP2.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[methoxy(methyl)phosphoryl]prop-1-en-2-ylbenzene
CID 165353405
(Z)-3-chloro-1-dimethoxyphosphoryl-3-(4-iodophenyl)prop-2-en-1-ol
CID 6023894
(Z,1S)-3-chloro-3-(4-chlorophenyl)-1-dimethoxyphosphorylprop-2-en-1-ol
CID 7018978
3-chloro-1-dimethoxyphosphoryl-N,N-dimethyl-3-phenylprop-2-en-1-amine
CID 2780835
4-phenylpent-3-ene-1,2-diol
CID 67185961
N-(1-dimethoxyphosphoryl-2-oxo-2-phenylethyl)acetamide
CID 102237286
2-dimethoxyphosphoryl-2-methoxy-1-phenylethanone
CID 166442123
(2S)-2-dimethoxyphosphoryl-2-methoxy-1-phenylethanone
CID 125471761
[(E)-2-phenylprop-1-enyl]phosphonic acid
CID 10954513
5-phenylhex-4-en-1-yn-3-ol
CID 130127782
1,1,1-trifluoro-4-phenylpent-3-en-2-ol
CID 54050164
4-methylhex-2-en-2-ylbenzene
CID 76543432

Frequently Asked Questions

What is the IUPAC name of (1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol?
The IUPAC name of (1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol (CID 57315099) is (1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol.
What is the SMILES notation for (1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol?
The canonical SMILES for (1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol is COP(=O)(OC)[C@H](O)C=C(C)c1ccccc1.
What is the InChIKey of (1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol?
The InChIKey is CCQZGUUHNCQFMD-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17O4P/c1-10(11-7-5-4-6-8-11)9-12(13)17(14,15-2)16-3/h4-9,12-13H,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol?
(1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol has a molecular weight of 256.24 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol is sourced from PubChem (CID 57315099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).