(1S,9S,11R)-11-acetyl-1-hydroxy-9-(3-phenylpropyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione

C23H22O4 — CID 134963252

IUPAC(1S,9S,11R)-11-acetyl-1-hydroxy-9-(3-phenylpropyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
SMILESCC(=O)[C@@H]1C[C@@]2(CCCc3ccccc3)C(=O)c3ccccc3[C@]1(O)C2=O
InChIInChI=1S/C23H22O4/c1-15(24)19-14-22(13-7-10-16-8-3-2-4-9-16)20(25)17-11-5-6-12-18(17)23(19,27)21(22)26/h2-6,8-9,11-12,19,27H,7,10,13-14H2,1H3/t19-,22-,23+/m0/s1
InChIKeySLDKDKPMJAUMAM-AJSBUHFISA-N
MW362.43 g/mol
LogP3.26
Rot. Bonds5

About (1S,9S,11R)-11-acetyl-1-hydroxy-9-(3-phenylpropyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione

(1S,9S,11R)-11-acetyl-1-hydroxy-9-(3-phenylpropyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione (PubChem CID 134963252) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (1S,9S,11R)-11-acetyl-1-hydroxy-9-(3-phenylpropyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione.

Molecular Properties

Compound Name(1S,9S,11R)-11-acetyl-1-hydroxy-9-(3-phenylpropyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
PubChem CID134963252
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name(1S,9S,11R)-11-acetyl-1-hydroxy-9-(3-phenylpropyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
SMILESCC(=O)[C@@H]1C[C@@]2(CCCc3ccccc3)C(=O)c3ccccc3[C@]1(O)C2=O
InChIInChI=1S/C23H22O4/c1-15(24)19-14-22(13-7-10-16-8-3-2-4-9-16)20(25)17-11-5-6-12-18(17)23(19,27)21(22)26/h2-6,8-9,11-12,19,27H,7,10,13-14H2,1H3/t19-,22-,23+/m0/s1
InChIKeySLDKDKPMJAUMAM-AJSBUHFISA-N
XLogP3.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.26
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-1-hydroxy-9-(3-phenylpropyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
The IUPAC name of (1S,9S,11R)-11-acetyl-1-hydroxy-9-(3-phenylpropyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione (CID 134963252) is (1S,9S,11R)-11-acetyl-1-hydroxy-9-(3-phenylpropyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione.
What is the SMILES notation for (1S,9S,11R)-11-acetyl-1-hydroxy-9-(3-phenylpropyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
The canonical SMILES for (1S,9S,11R)-11-acetyl-1-hydroxy-9-(3-phenylpropyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione is CC(=O)[C@@H]1C[C@@]2(CCCc3ccccc3)C(=O)c3ccccc3[C@]1(O)C2=O.
What is the InChIKey of (1S,9S,11R)-11-acetyl-1-hydroxy-9-(3-phenylpropyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
The InChIKey is SLDKDKPMJAUMAM-AJSBUHFISA-N. The full InChI is InChI=1S/C23H22O4/c1-15(24)19-14-22(13-7-10-16-8-3-2-4-9-16)20(25)17-11-5-6-12-18(17)23(19,27)21(22)26/h2-6,8-9,11-12,19,27H,7,10,13-14H2,1H3/t19-,22-,23+/m0/s1.
What are the key properties of (1S,9S,11R)-11-acetyl-1-hydroxy-9-(3-phenylpropyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
(1S,9S,11R)-11-acetyl-1-hydroxy-9-(3-phenylpropyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione has a molecular weight of 362.43 g/mol, XLogP of 3.26, 5 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-1-hydroxy-9-(3-phenylpropyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione is sourced from PubChem (CID 134963252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).