1-[(4S,5R)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]ethenol

C7H12O4 — CID 143071457

IUPAC1-[(4S,5R)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]ethenol
SMILESC=C(O)[C@H]1OC(C)O[C@@H]1CO
InChIInChI=1S/C7H12O4/c1-4(9)7-6(3-8)10-5(2)11-7/h5-9H,1,3H2,2H3/t5?,6-,7-/m1/s1
InChIKeyDYOQOIYXIVAHBJ-JXBXZBNISA-N
MW160.17 g/mol
LogP0.18
Rot. Bonds2

About 1-[(4S,5R)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]ethenol

1-[(4S,5R)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]ethenol (PubChem CID 143071457) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1-[(4S,5R)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]ethenol.

Molecular Properties

Compound Name1-[(4S,5R)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]ethenol
PubChem CID143071457
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name1-[(4S,5R)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]ethenol
SMILESC=C(O)[C@H]1OC(C)O[C@@H]1CO
InChIInChI=1S/C7H12O4/c1-4(9)7-6(3-8)10-5(2)11-7/h5-9H,1,3H2,2H3/t5?,6-,7-/m1/s1
InChIKeyDYOQOIYXIVAHBJ-JXBXZBNISA-N
XLogP0.18
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-(2,2-Dimethyl-5-vinyl-1,3-dioxolan-4-YL)methan-1-OL
CID 11051924
(R)-1-((4R,5S)-2,2-Dimethyl-5-vinyl-1,3-dioxolan-4-yl)ethane-1,2-diol
CID 11063164
[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 11240632
1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 155185118
[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 21579478
5,6-Dideoxy-l-arabino-hex-5-enofuranose
CID 11171050
(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 11263931
5,6-Dideoxy-d-xylo-hex-5-enofuranose
CID 129706111
5,6-Dideoxy-d-lyxo-hex-5-enofuranose
CID 129706130
(1S,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxybut-3-en-1-ol
CID 134930841
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxybut-3-en-1-ol
CID 134992961
(2R,3S,5S)-2-(hydroxymethyl)-5-methoxy-4-methylideneoxolan-3-ol
CID 9793898

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]ethenol?
The IUPAC name of 1-[(4S,5R)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]ethenol (CID 143071457) is 1-[(4S,5R)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]ethenol.
What is the SMILES notation for 1-[(4S,5R)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]ethenol?
The canonical SMILES for 1-[(4S,5R)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]ethenol is C=C(O)[C@H]1OC(C)O[C@@H]1CO.
What is the InChIKey of 1-[(4S,5R)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]ethenol?
The InChIKey is DYOQOIYXIVAHBJ-JXBXZBNISA-N. The full InChI is InChI=1S/C7H12O4/c1-4(9)7-6(3-8)10-5(2)11-7/h5-9H,1,3H2,2H3/t5?,6-,7-/m1/s1.
What are the key properties of 1-[(4S,5R)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]ethenol?
1-[(4S,5R)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]ethenol has a molecular weight of 160.17 g/mol, XLogP of 0.18, 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-methyl-1,3-dioxolan-4-yl]ethenol is sourced from PubChem (CID 143071457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).