2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol

C9H18O4 — CID 14110391

IUPAC2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
SMILESCC(C)(O)[C@@]1(C)OCO[C@@]1(C)CO
InChIInChI=1S/C9H18O4/c1-7(2,11)9(4)8(3,5-10)12-6-13-9/h10-11H,5-6H2,1-4H3/t8-,9+/m0/s1
InChIKeyPNHGGHXIGAXGQC-DTWKUNHWSA-N
MW190.24 g/mol
LogP0.27
Rot. Bonds2

About 2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol

2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol (PubChem CID 14110391) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
PubChem CID14110391
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
SMILESCC(C)(O)[C@@]1(C)OCO[C@@]1(C)CO
InChIInChI=1S/C9H18O4/c1-7(2,11)9(4)8(3,5-10)12-6-13-9/h10-11H,5-6H2,1-4H3/t8-,9+/m0/s1
InChIKeyPNHGGHXIGAXGQC-DTWKUNHWSA-N
XLogP0.27
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2,3,3-trimethyloxiran-2-yl]methanol
CID 45120381
2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one
CID 158605090
2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol
CID 66692598
(2-tert-butyl-2,4-dimethyl-1,3-oxazolidin-4-yl)methanol
CID 67784418
2-(1-methylcyclopropyl)propane-1,2-diol
CID 82710714
(2,2,3-trimethyloxetan-3-yl)methanol
CID 102216721
(2-methoxy-2,5-dimethyl-1,3-dioxan-5-yl)methanol
CID 54203877
4,4,5,6,6-pentamethyl-1,3-dioxane
CID 122415406
2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol
CID 141086608
2-(2-hydroxy-2-methylpropyl)-1-methylcyclopropan-1-ol
CID 15327064
(2R,3S)-2-(hydroxymethyl)-2-(trifluoromethyl)oxolan-3-ol
CID 155149265
(2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propane-1,2-diol
CID 130742186

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol?
The IUPAC name of 2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol (CID 14110391) is 2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol.
What is the SMILES notation for 2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol?
The canonical SMILES for 2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol is CC(C)(O)[C@@]1(C)OCO[C@@]1(C)CO.
What is the InChIKey of 2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol?
The InChIKey is PNHGGHXIGAXGQC-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H18O4/c1-7(2,11)9(4)8(3,5-10)12-6-13-9/h10-11H,5-6H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of 2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol?
2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol has a molecular weight of 190.24 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol is sourced from PubChem (CID 14110391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).