[(3aR,6aR)-2-ethenyl-2-methyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol

C9H12O4 — CID 70254166

IUPAC[(3aR,6aR)-2-ethenyl-2-methyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
SMILESC=CC1(C)O[C@H]2OC(CO)=C[C@H]2O1
InChIInChI=1S/C9H12O4/c1-3-9(2)12-7-4-6(5-10)11-8(7)13-9/h3-4,7-8,10H,1,5H2,2H3/t7-,8-,9?/m1/s1
InChIKeyINXOLOAYPXXTCG-ZAZKALAHSA-N
MW184.19 g/mol
LogP0.54
Rot. Bonds2

About [(3aR,6aR)-2-ethenyl-2-methyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol

[(3aR,6aR)-2-ethenyl-2-methyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol (PubChem CID 70254166) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is [(3aR,6aR)-2-ethenyl-2-methyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol.

Molecular Properties

Compound Name[(3aR,6aR)-2-ethenyl-2-methyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
PubChem CID70254166
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name[(3aR,6aR)-2-ethenyl-2-methyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
SMILESC=CC1(C)O[C@H]2OC(CO)=C[C@H]2O1
InChIInChI=1S/C9H12O4/c1-3-9(2)12-7-4-6(5-10)11-8(7)13-9/h3-4,7-8,10H,1,5H2,2H3/t7-,8-,9?/m1/s1
InChIKeyINXOLOAYPXXTCG-ZAZKALAHSA-N
XLogP0.54
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-2-ethenyl-2-methyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol?
The IUPAC name of [(3aR,6aR)-2-ethenyl-2-methyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol (CID 70254166) is [(3aR,6aR)-2-ethenyl-2-methyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol.
What is the SMILES notation for [(3aR,6aR)-2-ethenyl-2-methyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol?
The canonical SMILES for [(3aR,6aR)-2-ethenyl-2-methyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol is C=CC1(C)O[C@H]2OC(CO)=C[C@H]2O1.
What is the InChIKey of [(3aR,6aR)-2-ethenyl-2-methyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol?
The InChIKey is INXOLOAYPXXTCG-ZAZKALAHSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-9(2)12-7-4-6(5-10)11-8(7)13-9/h3-4,7-8,10H,1,5H2,2H3/t7-,8-,9?/m1/s1.
What are the key properties of [(3aR,6aR)-2-ethenyl-2-methyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol?
[(3aR,6aR)-2-ethenyl-2-methyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol has a molecular weight of 184.19 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-2-ethenyl-2-methyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol is sourced from PubChem (CID 70254166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).