1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-2-yn-1-one

C13H18O5 — CID 18345955

IUPAC1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-2-yn-1-one
SMILESCCC#CC(=O)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H18O5/c1-5-6-7-8(14)9-10-11(12(15-4)16-9)18-13(2,3)17-10/h9-12H,5H2,1-4H3/t9-,10-,11-,12-/m1/s1
InChIKeyGSOPJRXFWBPIEN-DDHJBXDOSA-N
MW254.28 g/mol
LogP0.86
Rot. Bonds2

About 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-2-yn-1-one

1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-2-yn-1-one (PubChem CID 18345955) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-2-yn-1-one.

Molecular Properties

Compound Name1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-2-yn-1-one
PubChem CID18345955
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-2-yn-1-one
SMILESCCC#CC(=O)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H18O5/c1-5-6-7-8(14)9-10-11(12(15-4)16-9)18-13(2,3)17-10/h9-12H,5H2,1-4H3/t9-,10-,11-,12-/m1/s1
InChIKeyGSOPJRXFWBPIEN-DDHJBXDOSA-N
XLogP0.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-2-yn-1-one?
The IUPAC name of 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-2-yn-1-one (CID 18345955) is 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-2-yn-1-one.
What is the SMILES notation for 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-2-yn-1-one?
The canonical SMILES for 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-2-yn-1-one is CCC#CC(=O)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-2-yn-1-one?
The InChIKey is GSOPJRXFWBPIEN-DDHJBXDOSA-N. The full InChI is InChI=1S/C13H18O5/c1-5-6-7-8(14)9-10-11(12(15-4)16-9)18-13(2,3)17-10/h9-12H,5H2,1-4H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-2-yn-1-one?
1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-2-yn-1-one has a molecular weight of 254.28 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-2-yn-1-one is sourced from PubChem (CID 18345955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).