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

C12H18O4 — CID 85272252

IUPAC3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol
SMILESCOC(OC)C(C)(O)C(O)c1ccccc1
InChIInChI=1S/C12H18O4/c1-12(14,11(15-2)16-3)10(13)9-7-5-4-6-8-9/h4-8,10-11,13-14H,1-3H3
InChIKeyMSGXRGWPRQZYSJ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.09
Rot. Bonds5

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

3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol (PubChem CID 85272252) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol.

Molecular Properties

Compound Name3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol
PubChem CID85272252
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol
SMILESCOC(OC)C(C)(O)C(O)c1ccccc1
InChIInChI=1S/C12H18O4/c1-12(14,11(15-2)16-3)10(13)9-7-5-4-6-8-9/h4-8,10-11,13-14H,1-3H3
InChIKeyMSGXRGWPRQZYSJ-UHFFFAOYSA-N
XLogP1.09
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.09
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

(1R,3R)-2,2-dimethyl-1,3-diphenylpropane-1,3-diol
CID 100943216
(1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol
CID 10774737
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
(1S)-2-amino-2-methyl-1-phenylpropan-1-ol
CID 38988546
(1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol
CID 101475003
3,3-dimethyl-4-phenylbutane-1,2,4-triol
CID 132576079
3,4-dihydroxy-3-methyl-4-phenylbutan-2-one
CID 15758929
1-amino-2-phenylethane-1,1,2-triol
CID 69451369
2-methylpropan-2-ol;1-phenylethanol
CID 160949043
1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol
CID 160734659
(3S)-3-methoxy-2,2-dimethyl-3-phenylpropan-1-ol
CID 14871890
3,3-dimethoxy-2-phenylpropane-1,2-diol
CID 91279250

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol?
The IUPAC name of 3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol (CID 85272252) is 3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol.
What is the SMILES notation for 3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol?
The canonical SMILES for 3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol is COC(OC)C(C)(O)C(O)c1ccccc1.
What is the InChIKey of 3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol?
The InChIKey is MSGXRGWPRQZYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(14,11(15-2)16-3)10(13)9-7-5-4-6-8-9/h4-8,10-11,13-14H,1-3H3.
What are the key properties of 3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol?
3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol has a molecular weight of 226.27 g/mol, XLogP of 1.09, 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-methyl-1-phenylpropane-1,2-diol is sourced from PubChem (CID 85272252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).