(3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal

C14H21O6P — CID 135069234

IUPAC(3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal
SMILESCCOP(=O)(OCC)[C@](O)(CC=O)c1ccc(OC)cc1
InChIInChI=1S/C14H21O6P/c1-4-19-21(17,20-5-2)14(16,10-11-15)12-6-8-13(18-3)9-7-12/h6-9,11,16H,4-5,10H2,1-3H3/t14-/m1/s1
InChIKeyBMBMFCPMTYAEBK-CQSZACIVSA-N
MW316.29 g/mol
LogP2.70
Rot. Bonds9

About (3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal

(3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal (PubChem CID 135069234) has the molecular formula C14H21O6P and a molecular weight of 316.29 g/mol. Its IUPAC name is (3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal.

Molecular Properties

Compound Name(3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal
PubChem CID135069234
Molecular FormulaC14H21O6P
Molecular Weight316.29 g/mol
Exact Mass316.11
IUPAC Name(3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal
SMILESCCOP(=O)(OCC)[C@](O)(CC=O)c1ccc(OC)cc1
InChIInChI=1S/C14H21O6P/c1-4-19-21(17,20-5-2)14(16,10-11-15)12-6-8-13(18-3)9-7-12/h6-9,11,16H,4-5,10H2,1-3H3/t14-/m1/s1
InChIKeyBMBMFCPMTYAEBK-CQSZACIVSA-N
XLogP2.70
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal
CID 97030756
1-[diethoxyphosphoryl(difluoro)methyl]-4-methoxybenzene
CID 15272442
3,3-difluoro-3-(4-methoxyphenyl)propanal
CID 105452631
(3R)-3-(4-methoxyphenyl)-3-methylhexanal
CID 102367487
ethyl (2R)-2,3-dihydroxy-2-(4-methoxyphenyl)propanoate
CID 121000481
(1R)-1-diethoxyphosphoryl-1-naphthalen-2-ylethanol
CID 15260930
2-(4-methoxyphenyl)butan-2-ol
CID 10307904
(1R)-2-diethoxyphosphoryl-2,2-difluoro-1-(4-methoxyphenyl)ethanamine
CID 177387905
5-(4-methoxyphenyl)nonan-5-ol
CID 15695648
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
1-[(Z)-2-diethoxyphosphorylethenyl]-4-methoxybenzene
CID 122219691
1-(1,1-diethoxypropyl)-4-methoxybenzene
CID 56637922

Frequently Asked Questions

What is the IUPAC name of (3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal?
The IUPAC name of (3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal (CID 135069234) is (3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal.
What is the SMILES notation for (3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal?
The canonical SMILES for (3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal is CCOP(=O)(OCC)[C@](O)(CC=O)c1ccc(OC)cc1.
What is the InChIKey of (3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal?
The InChIKey is BMBMFCPMTYAEBK-CQSZACIVSA-N. The full InChI is InChI=1S/C14H21O6P/c1-4-19-21(17,20-5-2)14(16,10-11-15)12-6-8-13(18-3)9-7-12/h6-9,11,16H,4-5,10H2,1-3H3/t14-/m1/s1.
What are the key properties of (3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal?
(3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal has a molecular weight of 316.29 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal is sourced from PubChem (CID 135069234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).