3,3-dimethoxy-2-phenylpropane-1,2-diol

C11H16O4 — CID 91279250

IUPAC3,3-dimethoxy-2-phenylpropane-1,2-diol
SMILESCOC(OC)C(O)(CO)c1ccccc1
InChIInChI=1S/C11H16O4/c1-14-10(15-2)11(13,8-12)9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3
InChIKeyKVSGLOGDMHIXQE-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.49
Rot. Bonds5

About 3,3-dimethoxy-2-phenylpropane-1,2-diol

3,3-dimethoxy-2-phenylpropane-1,2-diol (PubChem CID 91279250) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3,3-dimethoxy-2-phenylpropane-1,2-diol.

Molecular Properties

Compound Name3,3-dimethoxy-2-phenylpropane-1,2-diol
PubChem CID91279250
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name3,3-dimethoxy-2-phenylpropane-1,2-diol
SMILESCOC(OC)C(O)(CO)c1ccccc1
InChIInChI=1S/C11H16O4/c1-14-10(15-2)11(13,8-12)9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3
InChIKeyKVSGLOGDMHIXQE-UHFFFAOYSA-N
XLogP0.49
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 13491628
(2-bromo-1,1-dimethoxypropan-2-yl)benzene
CID 15889455
1-methoxy-3-methyl-2-phenylpentan-2-ol
CID 103465659
1,1,2-trimethoxypropan-2-ylbenzene
CID 14068454
3-methoxy-1,1-diphenylbutan-1-ol
CID 13380056
3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol
CID 85272252
3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid
CID 103465941
3-methoxy-2,2-dimethyl-3-trityloxypropanoic acid
CID 141332550
methyl 2-ethyl-3-hydroxy-3-phenylpentanoate
CID 62394588
(2S,3S)-1,1-dimethoxy-2-methyl-2,5-diphenylpentan-3-ol
CID 101441637
4-methoxy-1,2-diphenylpentane-1,1,2-triol
CID 175111370
3-methoxy-2-methyl-2-phenylpentanoic acid
CID 175507222

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-2-phenylpropane-1,2-diol?
The IUPAC name of 3,3-dimethoxy-2-phenylpropane-1,2-diol (CID 91279250) is 3,3-dimethoxy-2-phenylpropane-1,2-diol.
What is the SMILES notation for 3,3-dimethoxy-2-phenylpropane-1,2-diol?
The canonical SMILES for 3,3-dimethoxy-2-phenylpropane-1,2-diol is COC(OC)C(O)(CO)c1ccccc1.
What is the InChIKey of 3,3-dimethoxy-2-phenylpropane-1,2-diol?
The InChIKey is KVSGLOGDMHIXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-14-10(15-2)11(13,8-12)9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3.
What are the key properties of 3,3-dimethoxy-2-phenylpropane-1,2-diol?
3,3-dimethoxy-2-phenylpropane-1,2-diol has a molecular weight of 212.25 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-2-phenylpropane-1,2-diol is sourced from PubChem (CID 91279250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).