(3aS,4S,6R,6aS)-6-ethenyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C10H16O4 — CID 101003429

IUPAC(3aS,4S,6R,6aS)-6-ethenyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESC=C[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C10H16O4/c1-5-6-7-8(9(11-4)12-6)14-10(2,3)13-7/h5-9H,1H2,2-4H3/t6-,7+,8+,9+/m1/s1
InChIKeyLHVUVQQWHIOGEE-XGEHTFHBSA-N
MW200.23 g/mol
LogP1.06
Rot. Bonds2

About (3aS,4S,6R,6aS)-6-ethenyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aS,4S,6R,6aS)-6-ethenyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 101003429) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3aS,4S,6R,6aS)-6-ethenyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4S,6R,6aS)-6-ethenyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID101003429
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3aS,4S,6R,6aS)-6-ethenyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESC=C[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C10H16O4/c1-5-6-7-8(9(11-4)12-6)14-10(2,3)13-7/h5-9H,1H2,2-4H3/t6-,7+,8+,9+/m1/s1
InChIKeyLHVUVQQWHIOGEE-XGEHTFHBSA-N
XLogP1.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.06
H-Bond Donors ≤ 50
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 (3aS,4S,6R,6aS)-6-ethenyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,4S,6R,6aS)-6-ethenyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 101003429) is (3aS,4S,6R,6aS)-6-ethenyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,4S,6R,6aS)-6-ethenyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,4S,6R,6aS)-6-ethenyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is C=C[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aS,4S,6R,6aS)-6-ethenyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is LHVUVQQWHIOGEE-XGEHTFHBSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-6-7-8(9(11-4)12-6)14-10(2,3)13-7/h5-9H,1H2,2-4H3/t6-,7+,8+,9+/m1/s1.
What are the key properties of (3aS,4S,6R,6aS)-6-ethenyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aS,4S,6R,6aS)-6-ethenyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 200.23 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,6aS)-6-ethenyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 101003429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).