2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol

C9H16O4 — CID 130142145

IUPAC2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
SMILESCC1CC(O)C2OC(C)(C)OC2O1
InChIInChI=1S/C9H16O4/c1-5-4-6(10)7-8(11-5)13-9(2,3)12-7/h5-8,10H,4H2,1-3H3
InChIKeyALVHODPGXHMICW-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.63
Rot. Bonds

About 2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol

2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol (PubChem CID 130142145) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol.

Molecular Properties

Compound Name2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
PubChem CID130142145
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
SMILESCC1CC(O)C2OC(C)(C)OC2O1
InChIInChI=1S/C9H16O4/c1-5-4-6(10)7-8(11-5)13-9(2,3)12-7/h5-8,10H,4H2,1-3H3
InChIKeyALVHODPGXHMICW-UHFFFAOYSA-N
XLogP0.63
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol?
The IUPAC name of 2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol (CID 130142145) is 2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol.
What is the SMILES notation for 2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol?
The canonical SMILES for 2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol is CC1CC(O)C2OC(C)(C)OC2O1.
What is the InChIKey of 2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol?
The InChIKey is ALVHODPGXHMICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-4-6(10)7-8(11-5)13-9(2,3)12-7/h5-8,10H,4H2,1-3H3.
What are the key properties of 2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol?
2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol has a molecular weight of 188.22 g/mol, XLogP of 0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol is sourced from PubChem (CID 130142145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).