ethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate

C14H22O5 — CID 138967658

IUPACethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate
SMILESC=C[C@H]1O[C@@H](CC(=O)OCC)C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H22O5/c1-5-10-13-11(18-14(3,4)19-13)7-9(17-10)8-12(15)16-6-2/h5,9-11,13H,1,6-8H2,2-4H3/t9-,10-,11+,13-/m1/s1
InChIKeyDIGJLGDDBWOVNL-HNCHTBHHSA-N
MW270.32 g/mol
LogP1.80
Rot. Bonds4

About ethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate

ethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate (PubChem CID 138967658) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate
PubChem CID138967658
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate
SMILESC=C[C@H]1O[C@@H](CC(=O)OCC)C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H22O5/c1-5-10-13-11(18-14(3,4)19-13)7-9(17-10)8-12(15)16-6-2/h5,9-11,13H,1,6-8H2,2-4H3/t9-,10-,11+,13-/m1/s1
InChIKeyDIGJLGDDBWOVNL-HNCHTBHHSA-N
XLogP1.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate?
The IUPAC name of ethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate (CID 138967658) is ethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate?
The canonical SMILES for ethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate is C=C[C@H]1O[C@@H](CC(=O)OCC)C[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of ethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate?
The InChIKey is DIGJLGDDBWOVNL-HNCHTBHHSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-10-13-11(18-14(3,4)19-13)7-9(17-10)8-12(15)16-6-2/h5,9-11,13H,1,6-8H2,2-4H3/t9-,10-,11+,13-/m1/s1.
What are the key properties of ethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate?
ethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate has a molecular weight of 270.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate is sourced from PubChem (CID 138967658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).