(4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

C11H16O5 — CID 89320808

IUPAC(4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESC=C[C@H]1OC(C)(C)OC2[C@H]1OC(=O)[C@@H]2OC
InChIInChI=1S/C11H16O5/c1-5-6-7-8(16-11(2,3)15-6)9(13-4)10(12)14-7/h5-9H,1H2,2-4H3/t6-,7+,8?,9-/m1/s1
InChIKeyPUCVLAJECSJEEH-HCCIXBLDSA-N
MW228.24 g/mol
LogP0.63
Rot. Bonds2

About (4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

(4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (PubChem CID 89320808) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name(4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
PubChem CID89320808
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESC=C[C@H]1OC(C)(C)OC2[C@H]1OC(=O)[C@@H]2OC
InChIInChI=1S/C11H16O5/c1-5-6-7-8(16-11(2,3)15-6)9(13-4)10(12)14-7/h5-9H,1H2,2-4H3/t6-,7+,8?,9-/m1/s1
InChIKeyPUCVLAJECSJEEH-HCCIXBLDSA-N
XLogP0.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The IUPAC name of (4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (CID 89320808) is (4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.
What is the SMILES notation for (4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for (4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is C=C[C@H]1OC(C)(C)OC2[C@H]1OC(=O)[C@@H]2OC.
What is the InChIKey of (4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The InChIKey is PUCVLAJECSJEEH-HCCIXBLDSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-6-7-8(16-11(2,3)15-6)9(13-4)10(12)14-7/h5-9H,1H2,2-4H3/t6-,7+,8?,9-/m1/s1.
What are the key properties of (4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
(4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one has a molecular weight of 228.24 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 89320808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).