1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol

C11H18O4 — CID 11095962

IUPAC1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol
SMILESC=CCC(O)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C11H18O4/c1-4-5-7(12)8-6-9-10(13-8)15-11(2,3)14-9/h4,7-10,12H,1,5-6H2,2-3H3/t7?,8-,9+,10+/m0/s1
InChIKeyJSZVYTMYLBOGEB-HCZOVWHVSA-N
MW214.26 g/mol
LogP1.19
Rot. Bonds3

About 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol

1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol (PubChem CID 11095962) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol.

Molecular Properties

Compound Name1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol
PubChem CID11095962
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol
SMILESC=CCC(O)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C11H18O4/c1-4-5-7(12)8-6-9-10(13-8)15-11(2,3)14-9/h4,7-10,12H,1,5-6H2,2-3H3/t7?,8-,9+,10+/m0/s1
InChIKeyJSZVYTMYLBOGEB-HCZOVWHVSA-N
XLogP1.19
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.19
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 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol?
The IUPAC name of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol (CID 11095962) is 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol.
What is the SMILES notation for 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol?
The canonical SMILES for 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol is C=CCC(O)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1.
What is the InChIKey of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol?
The InChIKey is JSZVYTMYLBOGEB-HCZOVWHVSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-5-7(12)8-6-9-10(13-8)15-11(2,3)14-9/h4,7-10,12H,1,5-6H2,2-3H3/t7?,8-,9+,10+/m0/s1.
What are the key properties of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol?
1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol has a molecular weight of 214.26 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol is sourced from PubChem (CID 11095962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).