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

C12H18O6 — CID 25189300

IUPAC1-[(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
SMILESC=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)CO
InChIInChI=1S/C12H18O6/c1-4-5-15-9-8(7(14)6-13)16-11-10(9)17-12(2,3)18-11/h4,8-11,13H,1,5-6H2,2-3H3/t8-,9+,10-,11-/m1/s1
InChIKeyFOOPEGHGUYQUTI-LMLFDSFASA-N
MW258.27 g/mol
LogP-0.00
Rot. Bonds5

About 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

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 (PubChem CID 25189300) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID25189300
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name1-[(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
SMILESC=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)CO
InChIInChI=1S/C12H18O6/c1-4-5-15-9-8(7(14)6-13)16-11-10(9)17-12(2,3)18-11/h4,8-11,13H,1,5-6H2,2-3H3/t8-,9+,10-,11-/m1/s1
InChIKeyFOOPEGHGUYQUTI-LMLFDSFASA-N
XLogP-0.00
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)CO.
What is the InChIKey of 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?
The InChIKey is FOOPEGHGUYQUTI-LMLFDSFASA-N. The full InChI is InChI=1S/C12H18O6/c1-4-5-15-9-8(7(14)6-13)16-11-10(9)17-12(2,3)18-11/h4,8-11,13H,1,5-6H2,2-3H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 258.27 g/mol, XLogP of -0.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25189300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).