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

C9H14O4 — CID 131098213

IUPAC1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
SMILESC#CC(O)[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C9H14O4/c1-4-6(11)8-7(5-10)12-9(2,3)13-8/h1,6-8,10-11H,5H2,2-3H3/t6?,7-,8+/m1/s1
InChIKeyALVGRZCPKAQNTF-VVXQKDJTSA-N
MW186.21 g/mol
LogP-0.51
Rot. Bonds2

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

1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol (PubChem CID 131098213) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
PubChem CID131098213
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
SMILESC#CC(O)[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C9H14O4/c1-4-6(11)8-7(5-10)12-9(2,3)13-8/h1,6-8,10-11H,5H2,2-3H3/t6?,7-,8+/m1/s1
InChIKeyALVGRZCPKAQNTF-VVXQKDJTSA-N
XLogP-0.51
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol with MolForge

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Related Compounds

(1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 53230771
(2S)-2-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 131019398
2-hydroxy-2-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 130020566
(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11286917
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
(2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol
CID 170400135
[(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 135009520
[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine
CID 144515048
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol
CID 59901824
1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol
CID 131844442
2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 72993760
(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol?
The IUPAC name of 1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol (CID 131098213) is 1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol.
What is the SMILES notation for 1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol?
The canonical SMILES for 1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol is C#CC(O)[C@@H]1OC(C)(C)O[C@@H]1CO.
What is the InChIKey of 1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol?
The InChIKey is ALVGRZCPKAQNTF-VVXQKDJTSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-6(11)8-7(5-10)12-9(2,3)13-8/h1,6-8,10-11H,5H2,2-3H3/t6?,7-,8+/m1/s1.
What are the key properties of 1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol?
1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol has a molecular weight of 186.21 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol is sourced from PubChem (CID 131098213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).