ethyl 2-[(3aS,4S,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 138967417

IUPACethyl 2-[(3aS,4S,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]12
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-MPPDQPJWSA-N
MW270.32 g/mol
LogP1.80
Rot. Bonds4

About ethyl 2-[(3aS,4S,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,4S,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 138967417) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl 2-[(3aS,4S,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,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate
PubChem CID138967417
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl 2-[(3aS,4S,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]12
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-MPPDQPJWSA-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,4S,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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Related Compounds

(4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-vinyltetrahydro-6H-furo[3,2-d][1,3]dioxin-6-one
CID 49871274
Methyl 4-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-yl)butanoate
CID 102475808
CID 102132526
CID 102132526
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
7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 20657765
(4R,4aS,7R,7aR)-7-ethoxy-2,2-dimethyl-4-vinyltetrahydro-6H-furo[3,2-d][1,3]dioxin-6-one
CID 57617734
(4R,4aS,7R,7aS)-4-ethenyl-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 57617748
(4R,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 57617749
1-(4',5-dioxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate
CID 57626500
(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 57649520
4-Ethenyl-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 59716413
(4R,4aS,7R,7aR)-4-[3-(2-hydroxypropan-2-yloxy)prop-1-en-2-yl]-2,2-dimethyl-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 68251710

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,4S,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,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate (CID 138967417) is ethyl 2-[(3aS,4S,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,4S,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,4S,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]12.
What is the InChIKey of ethyl 2-[(3aS,4S,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-MPPDQPJWSA-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,4S,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,4S,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,4S,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 138967417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).