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

C10H16O4 — CID 11084851

IUPAC(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESC/C=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C10H16O4/c1-4-5-6-7(11)8-9(12-6)14-10(2,3)13-8/h4-9,11H,1-3H3/b5-4+/t6-,7+,8-,9-/m1/s1
InChIKeyVVFBLPOSJSRGPA-SCOAXKFESA-N
MW200.23 g/mol
LogP0.80
Rot. Bonds1

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

(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 11084851) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID11084851
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESC/C=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C10H16O4/c1-4-5-6-7(11)8-9(12-6)14-10(2,3)13-8/h4-9,11H,1-3H3/b5-4+/t6-,7+,8-,9-/m1/s1
InChIKeyVVFBLPOSJSRGPA-SCOAXKFESA-N
XLogP0.80
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.80
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)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 11084851) is (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is C/C=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is VVFBLPOSJSRGPA-SCOAXKFESA-N. The full InChI is InChI=1S/C10H16O4/c1-4-5-6-7(11)8-9(12-6)14-10(2,3)13-8/h4-9,11H,1-3H3/b5-4+/t6-,7+,8-,9-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 200.23 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 11084851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).