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

C25H20O4 — CID 134963250

IUPAC(1S,9R,11R)-11-acetyl-1-hydroxy-9-(naphthalen-1-ylmethyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
SMILESCC(=O)[C@@H]1C[C@@]2(Cc3cccc4ccccc34)C(=O)c3ccccc3[C@]1(O)C2=O
InChIInChI=1S/C25H20O4/c1-15(26)21-14-24(13-17-9-6-8-16-7-2-3-10-18(16)17)22(27)19-11-4-5-12-20(19)25(21,29)23(24)28/h2-12,21,29H,13-14H2,1H3/t21-,24-,25+/m0/s1
InChIKeyVEVHRHIXRHMNSG-GVXSCFBNSA-N
MW384.43 g/mol
LogP3.63
Rot. Bonds3

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

(1S,9R,11R)-11-acetyl-1-hydroxy-9-(naphthalen-1-ylmethyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione (PubChem CID 134963250) has the molecular formula C25H20O4 and a molecular weight of 384.43 g/mol. Its IUPAC name is (1S,9R,11R)-11-acetyl-1-hydroxy-9-(naphthalen-1-ylmethyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione.

Molecular Properties

Compound Name(1S,9R,11R)-11-acetyl-1-hydroxy-9-(naphthalen-1-ylmethyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
PubChem CID134963250
Molecular FormulaC25H20O4
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Name(1S,9R,11R)-11-acetyl-1-hydroxy-9-(naphthalen-1-ylmethyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
SMILESCC(=O)[C@@H]1C[C@@]2(Cc3cccc4ccccc34)C(=O)c3ccccc3[C@]1(O)C2=O
InChIInChI=1S/C25H20O4/c1-15(26)21-14-24(13-17-9-6-8-16-7-2-3-10-18(16)17)22(27)19-11-4-5-12-20(19)25(21,29)23(24)28/h2-12,21,29H,13-14H2,1H3/t21-,24-,25+/m0/s1
InChIKeyVEVHRHIXRHMNSG-GVXSCFBNSA-N
XLogP3.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,9R,11R)-11-acetyl-1-hydroxy-9-(naphthalen-1-ylmethyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,11R)-11-acetyl-1-hydroxy-9-(naphthalen-1-ylmethyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
The IUPAC name of (1S,9R,11R)-11-acetyl-1-hydroxy-9-(naphthalen-1-ylmethyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione (CID 134963250) is (1S,9R,11R)-11-acetyl-1-hydroxy-9-(naphthalen-1-ylmethyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione.
What is the SMILES notation for (1S,9R,11R)-11-acetyl-1-hydroxy-9-(naphthalen-1-ylmethyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
The canonical SMILES for (1S,9R,11R)-11-acetyl-1-hydroxy-9-(naphthalen-1-ylmethyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione is CC(=O)[C@@H]1C[C@@]2(Cc3cccc4ccccc34)C(=O)c3ccccc3[C@]1(O)C2=O.
What is the InChIKey of (1S,9R,11R)-11-acetyl-1-hydroxy-9-(naphthalen-1-ylmethyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
The InChIKey is VEVHRHIXRHMNSG-GVXSCFBNSA-N. The full InChI is InChI=1S/C25H20O4/c1-15(26)21-14-24(13-17-9-6-8-16-7-2-3-10-18(16)17)22(27)19-11-4-5-12-20(19)25(21,29)23(24)28/h2-12,21,29H,13-14H2,1H3/t21-,24-,25+/m0/s1.
What are the key properties of (1S,9R,11R)-11-acetyl-1-hydroxy-9-(naphthalen-1-ylmethyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
(1S,9R,11R)-11-acetyl-1-hydroxy-9-(naphthalen-1-ylmethyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione has a molecular weight of 384.43 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,11R)-11-acetyl-1-hydroxy-9-(naphthalen-1-ylmethyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione is sourced from PubChem (CID 134963250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).