2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol

C9H16O5 — CID 171620800

IUPAC2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
SMILESCC(C)C1OC2OCC(O)C(O)C2O1
InChIInChI=1S/C9H16O5/c1-4(2)8-13-7-6(11)5(10)3-12-9(7)14-8/h4-11H,3H2,1-2H3
InChIKeyOJUVWZCRUPTPQN-UHFFFAOYSA-N
MW204.22 g/mol
LogP-0.54
Rot. Bonds1

About 2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol

2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol (PubChem CID 171620800) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol.

Molecular Properties

Compound Name2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
PubChem CID171620800
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
SMILESCC(C)C1OC2OCC(O)C(O)C2O1
InChIInChI=1S/C9H16O5/c1-4(2)8-13-7-6(11)5(10)3-12-9(7)14-8/h4-11H,3H2,1-2H3
InChIKeyOJUVWZCRUPTPQN-UHFFFAOYSA-N
XLogP-0.54
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The IUPAC name of 2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol (CID 171620800) is 2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol.
What is the SMILES notation for 2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The canonical SMILES for 2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol is CC(C)C1OC2OCC(O)C(O)C2O1.
What is the InChIKey of 2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The InChIKey is OJUVWZCRUPTPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-4(2)8-13-7-6(11)5(10)3-12-9(7)14-8/h4-11H,3H2,1-2H3.
What are the key properties of 2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol has a molecular weight of 204.22 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol is sourced from PubChem (CID 171620800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).