(3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one

C12H18O5 — CID 59047965

IUPAC(3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESC=C[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C12H18O5/c1-6-12(4)9(14-5)7-8(10(13)17-12)16-11(2,3)15-7/h6-9H,1H2,2-5H3/t7-,8+,9+,12-/m0/s1
InChIKeySGPHQZVXARNBLI-HAYRHPOISA-N
MW242.27 g/mol
LogP1.02
Rot. Bonds2

About (3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one

(3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one (PubChem CID 59047965) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one.

Molecular Properties

Compound Name(3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
PubChem CID59047965
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESC=C[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C12H18O5/c1-6-12(4)9(14-5)7-8(10(13)17-12)16-11(2,3)15-7/h6-9H,1H2,2-5H3/t7-,8+,9+,12-/m0/s1
InChIKeySGPHQZVXARNBLI-HAYRHPOISA-N
XLogP1.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
The IUPAC name of (3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one (CID 59047965) is (3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one.
What is the SMILES notation for (3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
The canonical SMILES for (3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one is C=C[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of (3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
The InChIKey is SGPHQZVXARNBLI-HAYRHPOISA-N. The full InChI is InChI=1S/C12H18O5/c1-6-12(4)9(14-5)7-8(10(13)17-12)16-11(2,3)15-7/h6-9H,1H2,2-5H3/t7-,8+,9+,12-/m0/s1.
What are the key properties of (3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
(3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one has a molecular weight of 242.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one is sourced from PubChem (CID 59047965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).