4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene

C14H18O4 — CID 143765689

IUPAC4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene
SMILESCc1ccccc1.O=C1CCOC2COCOC12
InChIInChI=1S/C7H10O4.C7H8/c8-5-1-2-10-6-3-9-4-11-7(5)6;1-7-5-3-2-4-6-7/h6-7H,1-4H2;2-6H,1H3
InChIKeyCCDVKKAPDDZOBO-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.71
Rot. Bonds

About 4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene

4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene (PubChem CID 143765689) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene.

Molecular Properties

Compound Name4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene
PubChem CID143765689
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene
SMILESCc1ccccc1.O=C1CCOC2COCOC12
InChIInChI=1S/C7H10O4.C7H8/c8-5-1-2-10-6-3-9-4-11-7(5)6;1-7-5-3-2-4-6-7/h6-7H,1-4H2;2-6H,1H3
InChIKeyCCDVKKAPDDZOBO-UHFFFAOYSA-N
XLogP1.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene?
The IUPAC name of 4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene (CID 143765689) is 4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene.
What is the SMILES notation for 4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene?
The canonical SMILES for 4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene is Cc1ccccc1.O=C1CCOC2COCOC12.
What is the InChIKey of 4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene?
The InChIKey is CCDVKKAPDDZOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4.C7H8/c8-5-1-2-10-6-3-9-4-11-7(5)6;1-7-5-3-2-4-6-7/h6-7H,1-4H2;2-6H,1H3.
What are the key properties of 4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene?
4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene has a molecular weight of 250.29 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one;toluene is sourced from PubChem (CID 143765689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).