(3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol

C9H16O6 — CID 22213760

IUPAC(3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol
SMILESCC1(C)O[C@H]2[C@H](O)[C@H](O)CO[C@@]2(CO)O1
InChIInChI=1S/C9H16O6/c1-8(2)14-7-6(12)5(11)3-13-9(7,4-10)15-8/h5-7,10-12H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1
InChIKeyOQIFFOZGAPOOCK-JAKMQLQISA-N
MW220.22 g/mol
LogP-1.42
Rot. Bonds1

About (3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol

(3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol (PubChem CID 22213760) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is (3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol.

Molecular Properties

Compound Name(3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol
PubChem CID22213760
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name(3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol
SMILESCC1(C)O[C@H]2[C@H](O)[C@H](O)CO[C@@]2(CO)O1
InChIInChI=1S/C9H16O6/c1-8(2)14-7-6(12)5(11)3-13-9(7,4-10)15-8/h5-7,10-12H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1
InChIKeyOQIFFOZGAPOOCK-JAKMQLQISA-N
XLogP-1.42
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The IUPAC name of (3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol (CID 22213760) is (3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol.
What is the SMILES notation for (3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The canonical SMILES for (3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol is CC1(C)O[C@H]2[C@H](O)[C@H](O)CO[C@@]2(CO)O1.
What is the InChIKey of (3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The InChIKey is OQIFFOZGAPOOCK-JAKMQLQISA-N. The full InChI is InChI=1S/C9H16O6/c1-8(2)14-7-6(12)5(11)3-13-9(7,4-10)15-8/h5-7,10-12H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1.
What are the key properties of (3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
(3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol has a molecular weight of 220.22 g/mol, XLogP of -1.42, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7R,7aS)-3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol is sourced from PubChem (CID 22213760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).