(4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one

C11H16O4 — CID 102527704

IUPAC(4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
SMILESCCCO[C@@]12C=CC(=O)C[C@@H]1OCCO2
InChIInChI=1S/C11H16O4/c1-2-5-14-11-4-3-9(12)8-10(11)13-6-7-15-11/h3-4,10H,2,5-8H2,1H3/t10-,11+/m0/s1
InChIKeyLAHYXLVHDQQORO-WDEREUQCSA-N
MW212.24 g/mol
LogP1.05
Rot. Bonds3

About (4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one

(4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one (PubChem CID 102527704) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one.

Molecular Properties

Compound Name(4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
PubChem CID102527704
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
SMILESCCCO[C@@]12C=CC(=O)C[C@@H]1OCCO2
InChIInChI=1S/C11H16O4/c1-2-5-14-11-4-3-9(12)8-10(11)13-6-7-15-11/h3-4,10H,2,5-8H2,1H3/t10-,11+/m0/s1
InChIKeyLAHYXLVHDQQORO-WDEREUQCSA-N
XLogP1.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one?
The IUPAC name of (4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one (CID 102527704) is (4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one.
What is the SMILES notation for (4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one?
The canonical SMILES for (4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one is CCCO[C@@]12C=CC(=O)C[C@@H]1OCCO2.
What is the InChIKey of (4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one?
The InChIKey is LAHYXLVHDQQORO-WDEREUQCSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-5-14-11-4-3-9(12)8-10(11)13-6-7-15-11/h3-4,10H,2,5-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of (4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one?
(4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one has a molecular weight of 212.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one is sourced from PubChem (CID 102527704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).