(3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one

C11H16O5 — CID 11195521

IUPAC(3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESC=C[C@H]1OC(=O)[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H16O5/c1-5-6-7-8(16-11(2,3)15-7)9(13-4)10(12)14-6/h5-9H,1H2,2-4H3/t6-,7+,8+,9-/m1/s1
InChIKeyYOIWYHGWMDGQKQ-RYPBNFRJSA-N
MW228.24 g/mol
LogP0.63
Rot. Bonds2

About (3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one

(3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one (PubChem CID 11195521) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
PubChem CID11195521
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESC=C[C@H]1OC(=O)[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H16O5/c1-5-6-7-8(16-11(2,3)15-7)9(13-4)10(12)14-6/h5-9H,1H2,2-4H3/t6-,7+,8+,9-/m1/s1
InChIKeyYOIWYHGWMDGQKQ-RYPBNFRJSA-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 (3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The IUPAC name of (3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one (CID 11195521) is (3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one.
What is the SMILES notation for (3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The canonical SMILES for (3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one is C=C[C@H]1OC(=O)[C@H](OC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The InChIKey is YOIWYHGWMDGQKQ-RYPBNFRJSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-6-7-8(16-11(2,3)15-7)9(13-4)10(12)14-6/h5-9H,1H2,2-4H3/t6-,7+,8+,9-/m1/s1.
What are the key properties of (3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
(3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-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 (3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one is sourced from PubChem (CID 11195521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).