9-benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C20H20O3 — CID 654773

IUPAC9-benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(Cc1ccccc1)C1=C(CCCC1=O)O2
InChIInChI=1S/C20H20O3/c21-15-8-4-10-17-19(15)14(12-13-6-2-1-3-7-13)20-16(22)9-5-11-18(20)23-17/h1-3,6-7,14H,4-5,8-12H2
InChIKeySZLRBWDPLZSMDK-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.89
Rot. Bonds2

About 9-benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

9-benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 654773) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 9-benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID654773
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name9-benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(Cc1ccccc1)C1=C(CCCC1=O)O2
InChIInChI=1S/C20H20O3/c21-15-8-4-10-17-19(15)14(12-13-6-2-1-3-7-13)20-16(22)9-5-11-18(20)23-17/h1-3,6-7,14H,4-5,8-12H2
InChIKeySZLRBWDPLZSMDK-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 654773) is 9-benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is O=C1CCCC2=C1C(Cc1ccccc1)C1=C(CCCC1=O)O2.
What is the InChIKey of 9-benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is SZLRBWDPLZSMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c21-15-8-4-10-17-19(15)14(12-13-6-2-1-3-7-13)20-16(22)9-5-11-18(20)23-17/h1-3,6-7,14H,4-5,8-12H2.
What are the key properties of 9-benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 308.38 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 654773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).