(1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione

C18H16O4 — CID 101370738

IUPAC(1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione
SMILESC[C@@]12O[C@@H](C(=O)C13CC3)[C@@H]1C(=O)C(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C18H16O4/c1-17-12-11(15(22-17)16(21)18(17)7-8-18)13(19)10(14(12)20)9-5-3-2-4-6-9/h2-6,10-12,15H,7-8H2,1H3/t10?,11-,12+,15+,17-/m0/s1
InChIKeyUJNHOOBEPMGKQA-BUAIHESLSA-N
MW296.32 g/mol
LogP1.67
Rot. Bonds1

About (1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione

(1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione (PubChem CID 101370738) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione
PubChem CID101370738
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione
SMILESC[C@@]12O[C@@H](C(=O)C13CC3)[C@@H]1C(=O)C(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C18H16O4/c1-17-12-11(15(22-17)16(21)18(17)7-8-18)13(19)10(14(12)20)9-5-3-2-4-6-9/h2-6,10-12,15H,7-8H2,1H3/t10?,11-,12+,15+,17-/m0/s1
InChIKeyUJNHOOBEPMGKQA-BUAIHESLSA-N
XLogP1.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione with MolForge

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Related Compounds

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cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione?
The IUPAC name of (1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione (CID 101370738) is (1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione.
What is the SMILES notation for (1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione?
The canonical SMILES for (1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione is C[C@@]12O[C@@H](C(=O)C13CC3)[C@@H]1C(=O)C(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of (1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione?
The InChIKey is UJNHOOBEPMGKQA-BUAIHESLSA-N. The full InChI is InChI=1S/C18H16O4/c1-17-12-11(15(22-17)16(21)18(17)7-8-18)13(19)10(14(12)20)9-5-3-2-4-6-9/h2-6,10-12,15H,7-8H2,1H3/t10?,11-,12+,15+,17-/m0/s1.
What are the key properties of (1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione?
(1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione has a molecular weight of 296.32 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione is sourced from PubChem (CID 101370738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).