(1S,9S,11R)-11-acetyl-9-ethyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione

C16H16O4 — CID 134963251

IUPAC(1S,9S,11R)-11-acetyl-9-ethyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
SMILESCC[C@@]12C[C@@H](C(C)=O)[C@@](O)(C1=O)c1ccccc1C2=O
InChIInChI=1S/C16H16O4/c1-3-15-8-12(9(2)17)16(20,14(15)19)11-7-5-4-6-10(11)13(15)18/h4-7,12,20H,3,8H2,1-2H3/t12-,15-,16+/m0/s1
InChIKeyBQHOAJKMIQEJAQ-VBNZEHGJSA-N
MW272.30 g/mol
LogP1.64
Rot. Bonds2

About (1S,9S,11R)-11-acetyl-9-ethyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione

(1S,9S,11R)-11-acetyl-9-ethyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione (PubChem CID 134963251) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (1S,9S,11R)-11-acetyl-9-ethyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione.

Molecular Properties

Compound Name(1S,9S,11R)-11-acetyl-9-ethyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
PubChem CID134963251
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(1S,9S,11R)-11-acetyl-9-ethyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
SMILESCC[C@@]12C[C@@H](C(C)=O)[C@@](O)(C1=O)c1ccccc1C2=O
InChIInChI=1S/C16H16O4/c1-3-15-8-12(9(2)17)16(20,14(15)19)11-7-5-4-6-10(11)13(15)18/h4-7,12,20H,3,8H2,1-2H3/t12-,15-,16+/m0/s1
InChIKeyBQHOAJKMIQEJAQ-VBNZEHGJSA-N
XLogP1.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,11R)-11-acetyl-9-ethyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
The IUPAC name of (1S,9S,11R)-11-acetyl-9-ethyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione (CID 134963251) is (1S,9S,11R)-11-acetyl-9-ethyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione.
What is the SMILES notation for (1S,9S,11R)-11-acetyl-9-ethyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
The canonical SMILES for (1S,9S,11R)-11-acetyl-9-ethyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione is CC[C@@]12C[C@@H](C(C)=O)[C@@](O)(C1=O)c1ccccc1C2=O.
What is the InChIKey of (1S,9S,11R)-11-acetyl-9-ethyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
The InChIKey is BQHOAJKMIQEJAQ-VBNZEHGJSA-N. The full InChI is InChI=1S/C16H16O4/c1-3-15-8-12(9(2)17)16(20,14(15)19)11-7-5-4-6-10(11)13(15)18/h4-7,12,20H,3,8H2,1-2H3/t12-,15-,16+/m0/s1.
What are the key properties of (1S,9S,11R)-11-acetyl-9-ethyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
(1S,9S,11R)-11-acetyl-9-ethyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione has a molecular weight of 272.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,11R)-11-acetyl-9-ethyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione is sourced from PubChem (CID 134963251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).