(7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate

C12H14O5S — CID 12963265

IUPAC(7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate
SMILESCC(=O)OC1C=CC(OC(C)=O)C2C(=O)SCC12
InChIInChI=1S/C12H14O5S/c1-6(13)16-9-3-4-10(17-7(2)14)11-8(9)5-18-12(11)15/h3-4,8-11H,5H2,1-2H3
InChIKeyVOVBEOQWMMKSLP-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.93
Rot. Bonds2

About (7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate

(7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate (PubChem CID 12963265) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is (7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate.

Molecular Properties

Compound Name(7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate
PubChem CID12963265
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name(7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate
SMILESCC(=O)OC1C=CC(OC(C)=O)C2C(=O)SCC12
InChIInChI=1S/C12H14O5S/c1-6(13)16-9-3-4-10(17-7(2)14)11-8(9)5-18-12(11)15/h3-4,8-11H,5H2,1-2H3
InChIKeyVOVBEOQWMMKSLP-UHFFFAOYSA-N
XLogP0.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate?
The IUPAC name of (7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate (CID 12963265) is (7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate.
What is the SMILES notation for (7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate?
The canonical SMILES for (7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate is CC(=O)OC1C=CC(OC(C)=O)C2C(=O)SCC12.
What is the InChIKey of (7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate?
The InChIKey is VOVBEOQWMMKSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-6(13)16-9-3-4-10(17-7(2)14)11-8(9)5-18-12(11)15/h3-4,8-11H,5H2,1-2H3.
What are the key properties of (7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate?
(7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate has a molecular weight of 270.31 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate is sourced from PubChem (CID 12963265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).