1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone

C10H16O5 — CID 14184216

IUPAC1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone
SMILESC[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)CO
InChIInChI=1S/C10H16O5/c1-5-7(6(12)4-11)13-9-8(5)14-10(2,3)15-9/h5,7-9,11H,4H2,1-3H3/t5-,7-,8+,9+/m0/s1
InChIKeyIXUNNHULAHFLDN-URJBTRRKSA-N
MW216.23 g/mol
LogP0.06
Rot. Bonds2

About 1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone

1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone (PubChem CID 14184216) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone
PubChem CID14184216
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone
SMILESC[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)CO
InChIInChI=1S/C10H16O5/c1-5-7(6(12)4-11)13-9-8(5)14-10(2,3)15-9/h5,7-9,11H,4H2,1-3H3/t5-,7-,8+,9+/m0/s1
InChIKeyIXUNNHULAHFLDN-URJBTRRKSA-N
XLogP0.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone (CID 14184216) is 1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-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)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone is C[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)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone?
The InChIKey is IXUNNHULAHFLDN-URJBTRRKSA-N. The full InChI is InChI=1S/C10H16O5/c1-5-7(6(12)4-11)13-9-8(5)14-10(2,3)15-9/h5,7-9,11H,4H2,1-3H3/t5-,7-,8+,9+/m0/s1.
What are the key properties of 1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone?
1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone has a molecular weight of 216.23 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 14184216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).