(4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one

C9H12O4 — CID 11435345

IUPAC(4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
SMILESCC1(C)OC[C@H]2OC=CC(=O)[C@@H]2O1
InChIInChI=1S/C9H12O4/c1-9(2)12-5-7-8(13-9)6(10)3-4-11-7/h3-4,7-8H,5H2,1-2H3/t7-,8+/m1/s1
InChIKeyGAFDBZPDSHSNKK-SFYZADRCSA-N
MW184.19 g/mol
LogP0.62
Rot. Bonds

About (4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one

(4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one (PubChem CID 11435345) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one.

Molecular Properties

Compound Name(4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
PubChem CID11435345
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
SMILESCC1(C)OC[C@H]2OC=CC(=O)[C@@H]2O1
InChIInChI=1S/C9H12O4/c1-9(2)12-5-7-8(13-9)6(10)3-4-11-7/h3-4,7-8H,5H2,1-2H3/t7-,8+/m1/s1
InChIKeyGAFDBZPDSHSNKK-SFYZADRCSA-N
XLogP0.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The IUPAC name of (4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one (CID 11435345) is (4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one.
What is the SMILES notation for (4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The canonical SMILES for (4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one is CC1(C)OC[C@H]2OC=CC(=O)[C@@H]2O1.
What is the InChIKey of (4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The InChIKey is GAFDBZPDSHSNKK-SFYZADRCSA-N. The full InChI is InChI=1S/C9H12O4/c1-9(2)12-5-7-8(13-9)6(10)3-4-11-7/h3-4,7-8H,5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
(4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one has a molecular weight of 184.19 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-8-one is sourced from PubChem (CID 11435345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).