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

C11H18O4 — CID 14804895

IUPAC(3aR,5R,6S,6aR)-5-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESC=CCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C11H18O4/c1-4-5-6-7-8(12)9-10(13-7)15-11(2,3)14-9/h4,7-10,12H,1,5-6H2,2-3H3/t7-,8+,9-,10-/m1/s1
InChIKeyCKNHNBWQKFIWLO-UTINFBMNSA-N
MW214.26 g/mol
LogP1.19
Rot. Bonds3

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

(3aR,5R,6S,6aR)-5-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 14804895) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID14804895
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(3aR,5R,6S,6aR)-5-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESC=CCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C11H18O4/c1-4-5-6-7-8(12)9-10(13-7)15-11(2,3)14-9/h4,7-10,12H,1,5-6H2,2-3H3/t7-,8+,9-,10-/m1/s1
InChIKeyCKNHNBWQKFIWLO-UTINFBMNSA-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'}

Analyze (3aR,5R,6S,6aR)-5-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 14804895) is (3aR,5R,6S,6aR)-5-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is C=CCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,5R,6S,6aR)-5-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is CKNHNBWQKFIWLO-UTINFBMNSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-5-6-7-8(12)9-10(13-7)15-11(2,3)14-9/h4,7-10,12H,1,5-6H2,2-3H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-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 (3aR,5R,6S,6aR)-5-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 14804895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).