5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

C16H18O7S — CID 58986493

IUPAC5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CC(S(=O)C3CCC4C(=O)OC(=O)C4C3)CCC12
InChIInChI=1S/C16H18O7S/c17-13-9-3-1-7(5-11(9)15(19)22-13)24(21)8-2-4-10-12(6-8)16(20)23-14(10)18/h7-12H,1-6H2
InChIKeyWTYITWJOHWJDLW-UHFFFAOYSA-N
MW354.38 g/mol
LogP0.47
Rot. Bonds2

About 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (PubChem CID 58986493) has the molecular formula C16H18O7S and a molecular weight of 354.38 g/mol. Its IUPAC name is 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
PubChem CID58986493
Molecular FormulaC16H18O7S
Molecular Weight354.38 g/mol
Exact Mass354.08
IUPAC Name5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CC(S(=O)C3CCC4C(=O)OC(=O)C4C3)CCC12
InChIInChI=1S/C16H18O7S/c17-13-9-3-1-7(5-11(9)15(19)22-13)24(21)8-2-4-10-12(6-8)16(20)23-14(10)18/h7-12H,1-6H2
InChIKeyWTYITWJOHWJDLW-UHFFFAOYSA-N
XLogP0.47
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (CID 58986493) is 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is O=C1OC(=O)C2CC(S(=O)C3CCC4C(=O)OC(=O)C4C3)CCC12.
What is the InChIKey of 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The InChIKey is WTYITWJOHWJDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7S/c17-13-9-3-1-7(5-11(9)15(19)22-13)24(21)8-2-4-10-12(6-8)16(20)23-14(10)18/h7-12H,1-6H2.
What are the key properties of 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione has a molecular weight of 354.38 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 58986493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).