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

C27H22O4 — CID 134963255

IUPAC(1S,9R,11R)-9-benzyl-1-hydroxy-11-(2-phenylacetyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
SMILESO=C(Cc1ccccc1)[C@@H]1C[C@@]2(Cc3ccccc3)C(=O)c3ccccc3[C@]1(O)C2=O
InChIInChI=1S/C27H22O4/c28-23(15-18-9-3-1-4-10-18)22-17-26(16-19-11-5-2-6-12-19)24(29)20-13-7-8-14-21(20)27(22,31)25(26)30/h1-14,22,31H,15-17H2/t22-,26-,27+/m0/s1
InChIKeyMQSJPVOEHKHIND-WDDWZANVSA-N
MW410.47 g/mol
LogP3.70
Rot. Bonds5

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

(1S,9R,11R)-9-benzyl-1-hydroxy-11-(2-phenylacetyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione (PubChem CID 134963255) has the molecular formula C27H22O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is (1S,9R,11R)-9-benzyl-1-hydroxy-11-(2-phenylacetyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione.

Molecular Properties

Compound Name(1S,9R,11R)-9-benzyl-1-hydroxy-11-(2-phenylacetyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
PubChem CID134963255
Molecular FormulaC27H22O4
Molecular Weight410.47 g/mol
Exact Mass410.15
IUPAC Name(1S,9R,11R)-9-benzyl-1-hydroxy-11-(2-phenylacetyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
SMILESO=C(Cc1ccccc1)[C@@H]1C[C@@]2(Cc3ccccc3)C(=O)c3ccccc3[C@]1(O)C2=O
InChIInChI=1S/C27H22O4/c28-23(15-18-9-3-1-4-10-18)22-17-26(16-19-11-5-2-6-12-19)24(29)20-13-7-8-14-21(20)27(22,31)25(26)30/h1-14,22,31H,15-17H2/t22-,26-,27+/m0/s1
InChIKeyMQSJPVOEHKHIND-WDDWZANVSA-N
XLogP3.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.70
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)-9-benzyl-1-hydroxy-11-(2-phenylacetyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione with MolForge

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Related Compounds

CID 11081114
CID 11081114
CID 118735600
CID 118735600
CID 71449319
CID 71449319
CID 71477806
CID 71477806
CID 163188375
CID 163188375
CID 102335963
CID 102335963
CID 134963249
CID 134963249
CID 134963250
CID 134963250
CID 134963251
CID 134963251
CID 134963252
CID 134963252
CID 134963254
CID 134963254
CID 134963256
CID 134963256

Frequently Asked Questions

What is the IUPAC name of (1S,9R,11R)-9-benzyl-1-hydroxy-11-(2-phenylacetyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
The IUPAC name of (1S,9R,11R)-9-benzyl-1-hydroxy-11-(2-phenylacetyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione (CID 134963255) is (1S,9R,11R)-9-benzyl-1-hydroxy-11-(2-phenylacetyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione.
What is the SMILES notation for (1S,9R,11R)-9-benzyl-1-hydroxy-11-(2-phenylacetyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
The canonical SMILES for (1S,9R,11R)-9-benzyl-1-hydroxy-11-(2-phenylacetyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione is O=C(Cc1ccccc1)[C@@H]1C[C@@]2(Cc3ccccc3)C(=O)c3ccccc3[C@]1(O)C2=O.
What is the InChIKey of (1S,9R,11R)-9-benzyl-1-hydroxy-11-(2-phenylacetyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
The InChIKey is MQSJPVOEHKHIND-WDDWZANVSA-N. The full InChI is InChI=1S/C27H22O4/c28-23(15-18-9-3-1-4-10-18)22-17-26(16-19-11-5-2-6-12-19)24(29)20-13-7-8-14-21(20)27(22,31)25(26)30/h1-14,22,31H,15-17H2/t22-,26-,27+/m0/s1.
What are the key properties of (1S,9R,11R)-9-benzyl-1-hydroxy-11-(2-phenylacetyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
(1S,9R,11R)-9-benzyl-1-hydroxy-11-(2-phenylacetyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione has a molecular weight of 410.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,11R)-9-benzyl-1-hydroxy-11-(2-phenylacetyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione is sourced from PubChem (CID 134963255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).