2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol

C8H12O5 — CID 89214129

IUPAC2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol
SMILESCC1OCC2OC(O)=CC(O)C2O1
InChIInChI=1S/C8H12O5/c1-4-11-3-6-8(12-4)5(9)2-7(10)13-6/h2,4-6,8-10H,3H2,1H3
InChIKeyGCCNTQMVIWGMDO-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.09
Rot. Bonds

About 2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol

2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol (PubChem CID 89214129) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol.

Molecular Properties

Compound Name2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol
PubChem CID89214129
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol
SMILESCC1OCC2OC(O)=CC(O)C2O1
InChIInChI=1S/C8H12O5/c1-4-11-3-6-8(12-4)5(9)2-7(10)13-6/h2,4-6,8-10H,3H2,1H3
InChIKeyGCCNTQMVIWGMDO-UHFFFAOYSA-N
XLogP-0.09
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol?
The IUPAC name of 2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol (CID 89214129) is 2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol.
What is the SMILES notation for 2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol?
The canonical SMILES for 2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol is CC1OCC2OC(O)=CC(O)C2O1.
What is the InChIKey of 2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol?
The InChIKey is GCCNTQMVIWGMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-4-11-3-6-8(12-4)5(9)2-7(10)13-6/h2,4-6,8-10H,3H2,1H3.
What are the key properties of 2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol?
2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol has a molecular weight of 188.18 g/mol, XLogP of -0.09, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol is sourced from PubChem (CID 89214129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).