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

C10H14O4 — CID 102527703

IUPAC(4aR,8aS)-4a-ethoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
SMILESCCO[C@@]12C=CC(=O)C[C@@H]1OCCO2
InChIInChI=1S/C10H14O4/c1-2-13-10-4-3-8(11)7-9(10)12-5-6-14-10/h3-4,9H,2,5-7H2,1H3/t9-,10+/m0/s1
InChIKeyANXBFHOEFQUGER-VHSXEESVSA-N
MW198.22 g/mol
LogP0.66
Rot. Bonds2

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

(4aR,8aS)-4a-ethoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one (PubChem CID 102527703) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (4aR,8aS)-4a-ethoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one.

Molecular Properties

Compound Name(4aR,8aS)-4a-ethoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
PubChem CID102527703
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(4aR,8aS)-4a-ethoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
SMILESCCO[C@@]12C=CC(=O)C[C@@H]1OCCO2
InChIInChI=1S/C10H14O4/c1-2-13-10-4-3-8(11)7-9(10)12-5-6-14-10/h3-4,9H,2,5-7H2,1H3/t9-,10+/m0/s1
InChIKeyANXBFHOEFQUGER-VHSXEESVSA-N
XLogP0.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4a-ethoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one?
The IUPAC name of (4aR,8aS)-4a-ethoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one (CID 102527703) is (4aR,8aS)-4a-ethoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one.
What is the SMILES notation for (4aR,8aS)-4a-ethoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one?
The canonical SMILES for (4aR,8aS)-4a-ethoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one is CCO[C@@]12C=CC(=O)C[C@@H]1OCCO2.
What is the InChIKey of (4aR,8aS)-4a-ethoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one?
The InChIKey is ANXBFHOEFQUGER-VHSXEESVSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-13-10-4-3-8(11)7-9(10)12-5-6-14-10/h3-4,9H,2,5-7H2,1H3/t9-,10+/m0/s1.
What are the key properties of (4aR,8aS)-4a-ethoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one?
(4aR,8aS)-4a-ethoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one has a molecular weight of 198.22 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a-ethoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one is sourced from PubChem (CID 102527703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).