(3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C11H16O3 — CID 10867244

IUPAC(3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESC=C/C=C/[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C11H16O3/c1-4-5-6-8-7-9-10(12-8)14-11(2,3)13-9/h4-6,8-10H,1,7H2,2-3H3/b6-5+/t8-,9-,10-/m1/s1
InChIKeyNQAPCYZGNMCDNH-SOUMSAFVSA-N
MW196.25 g/mol
LogP2.00
Rot. Bonds2

About (3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 10867244) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID10867244
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESC=C/C=C/[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C11H16O3/c1-4-5-6-8-7-9-10(12-8)14-11(2,3)13-9/h4-6,8-10H,1,7H2,2-3H3/b6-5+/t8-,9-,10-/m1/s1
InChIKeyNQAPCYZGNMCDNH-SOUMSAFVSA-N
XLogP2.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 10867244) is (3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is C=C/C=C/[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1.
What is the InChIKey of (3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is NQAPCYZGNMCDNH-SOUMSAFVSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-5-6-8-7-9-10(12-8)14-11(2,3)13-9/h4-6,8-10H,1,7H2,2-3H3/b6-5+/t8-,9-,10-/m1/s1.
What are the key properties of (3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 196.25 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 10867244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).