1-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypropan-2-one

C10H16O6 — CID 66741409

IUPAC1-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypropan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C10H16O6/c1-4(11)5(12)7-6(13)8-9(14-7)16-10(2,3)15-8/h5-9,12-13H,1-3H3/t5?,6-,7+,8+,9+/m0/s1
InChIKeyZZHXIGRSOZPODX-HTOGSTSBSA-N
MW232.23 g/mol
LogP-0.83
Rot. Bonds2

About 1-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypropan-2-one

1-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypropan-2-one (PubChem CID 66741409) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 1-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypropan-2-one.

Molecular Properties

Compound Name1-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypropan-2-one
PubChem CID66741409
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name1-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypropan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C10H16O6/c1-4(11)5(12)7-6(13)8-9(14-7)16-10(2,3)15-8/h5-9,12-13H,1-3H3/t5?,6-,7+,8+,9+/m0/s1
InChIKeyZZHXIGRSOZPODX-HTOGSTSBSA-N
XLogP-0.83
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypropan-2-one?
The IUPAC name of 1-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypropan-2-one (CID 66741409) is 1-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypropan-2-one.
What is the SMILES notation for 1-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypropan-2-one?
The canonical SMILES for 1-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypropan-2-one is CC(=O)C(O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of 1-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypropan-2-one?
The InChIKey is ZZHXIGRSOZPODX-HTOGSTSBSA-N. The full InChI is InChI=1S/C10H16O6/c1-4(11)5(12)7-6(13)8-9(14-7)16-10(2,3)15-8/h5-9,12-13H,1-3H3/t5?,6-,7+,8+,9+/m0/s1.
What are the key properties of 1-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypropan-2-one?
1-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypropan-2-one has a molecular weight of 232.23 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypropan-2-one is sourced from PubChem (CID 66741409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).