1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone

C8H12O6 — CID 171620802

IUPAC1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone
SMILESCC(=O)C1OC2C(O)COC(O)C2O1
InChIInChI=1S/C8H12O6/c1-3(9)8-13-5-4(10)2-12-7(11)6(5)14-8/h4-8,10-11H,2H2,1H3
InChIKeyYXJHPGXASKIDMH-UHFFFAOYSA-N
MW204.18 g/mol
LogP-1.61
Rot. Bonds1

About 1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone

1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone (PubChem CID 171620802) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone.

Molecular Properties

Compound Name1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone
PubChem CID171620802
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone
SMILESCC(=O)C1OC2C(O)COC(O)C2O1
InChIInChI=1S/C8H12O6/c1-3(9)8-13-5-4(10)2-12-7(11)6(5)14-8/h4-8,10-11H,2H2,1H3
InChIKeyYXJHPGXASKIDMH-UHFFFAOYSA-N
XLogP-1.61
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone?
The IUPAC name of 1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone (CID 171620802) is 1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone.
What is the SMILES notation for 1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone?
The canonical SMILES for 1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone is CC(=O)C1OC2C(O)COC(O)C2O1.
What is the InChIKey of 1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone?
The InChIKey is YXJHPGXASKIDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-3(9)8-13-5-4(10)2-12-7(11)6(5)14-8/h4-8,10-11H,2H2,1H3.
What are the key properties of 1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone?
1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone has a molecular weight of 204.18 g/mol, XLogP of -1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone is sourced from PubChem (CID 171620802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).