3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one

C14H18O6 — CID 25189025

IUPAC3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one
SMILESC=CCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1=CC(=O)OC1
InChIInChI=1S/C14H18O6/c1-4-5-16-11-10(8-6-9(15)17-7-8)18-13-12(11)19-14(2,3)20-13/h4,6,10-13H,1,5,7H2,2-3H3/t10-,11-,12-,13-/m1/s1
InChIKeyPKYQEXJHELMKPT-FDYHWXHSSA-N
MW282.29 g/mol
LogP0.92
Rot. Bonds4

About 3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one

3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one (PubChem CID 25189025) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one
PubChem CID25189025
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one
SMILESC=CCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1=CC(=O)OC1
InChIInChI=1S/C14H18O6/c1-4-5-16-11-10(8-6-9(15)17-7-8)18-13-12(11)19-14(2,3)20-13/h4,6,10-13H,1,5,7H2,2-3H3/t10-,11-,12-,13-/m1/s1
InChIKeyPKYQEXJHELMKPT-FDYHWXHSSA-N
XLogP0.92
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one?
The IUPAC name of 3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one (CID 25189025) is 3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one is C=CCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1=CC(=O)OC1.
What is the InChIKey of 3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one?
The InChIKey is PKYQEXJHELMKPT-FDYHWXHSSA-N. The full InChI is InChI=1S/C14H18O6/c1-4-5-16-11-10(8-6-9(15)17-7-8)18-13-12(11)19-14(2,3)20-13/h4,6,10-13H,1,5,7H2,2-3H3/t10-,11-,12-,13-/m1/s1.
What are the key properties of 3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one?
3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one has a molecular weight of 282.29 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one is sourced from PubChem (CID 25189025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).