1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one

C14H18O5 — CID 46243605

IUPAC1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCC#CC
InChIInChI=1S/C14H18O5/c1-5-7-8-16-11-10(9(15)6-2)17-13-12(11)18-14(3,4)19-13/h6,10-13H,2,8H2,1,3-4H3/t10-,11+,12-,13-/m1/s1
InChIKeyVKSBIPAKLISZNV-YVECIDJPSA-N
MW266.29 g/mol
LogP1.03
Rot. Bonds4

About 1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one

1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one (PubChem CID 46243605) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one
PubChem CID46243605
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCC#CC
InChIInChI=1S/C14H18O5/c1-5-7-8-16-11-10(9(15)6-2)17-13-12(11)18-14(3,4)19-13/h6,10-13H,2,8H2,1,3-4H3/t10-,11+,12-,13-/m1/s1
InChIKeyVKSBIPAKLISZNV-YVECIDJPSA-N
XLogP1.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone
CID 25189300
[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone
CID 102259057
(3aR,5S,6R,6aR)-6-[[3,5-bis[[(3aR,5S,6R,6aR)-5-carboxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 10985453
ethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 10913965
(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
CID 51062769
(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one
CID 10052794
(3aR,5S,6S,6aR)-2,2-dimethyl-6-(methylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 157277902
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
(1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885604
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885600
[(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51032932
[(3aS,5S,6R,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate
CID 101204405

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one (CID 46243605) is 1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one is C=CC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCC#CC.
What is the InChIKey of 1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one?
The InChIKey is VKSBIPAKLISZNV-YVECIDJPSA-N. The full InChI is InChI=1S/C14H18O5/c1-5-7-8-16-11-10(9(15)6-2)17-13-12(11)18-14(3,4)19-13/h6,10-13H,2,8H2,1,3-4H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of 1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one?
1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one has a molecular weight of 266.29 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 46243605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).