(1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C25H26O3 — CID 123603624

IUPAC(1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccc([C@H]2C[C@@H]3O[C@H]2[C@H]2C(=O)C(c4c(C)cc(C)cc4C)C(=O)[C@H]23)cc1
InChIInChI=1S/C25H26O3/c1-12-5-7-16(8-6-12)17-11-18-20-22(25(17)28-18)24(27)21(23(20)26)19-14(3)9-13(2)10-15(19)4/h5-10,17-18,20-22,25H,11H2,1-4H3/t17-,18+,20+,21?,22-,25-/m1/s1
InChIKeyVIWSODMVOYXJOT-COMSEIAWSA-N
MW374.48 g/mol
LogP4.34
Rot. Bonds2

About (1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123603624) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is (1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123603624
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name(1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccc([C@H]2C[C@@H]3O[C@H]2[C@H]2C(=O)C(c4c(C)cc(C)cc4C)C(=O)[C@H]23)cc1
InChIInChI=1S/C25H26O3/c1-12-5-7-16(8-6-12)17-11-18-20-22(25(17)28-18)24(27)21(23(20)26)19-14(3)9-13(2)10-15(19)4/h5-10,17-18,20-22,25H,11H2,1-4H3/t17-,18+,20+,21?,22-,25-/m1/s1
InChIKeyVIWSODMVOYXJOT-COMSEIAWSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123603624) is (1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1ccc([C@H]2C[C@@H]3O[C@H]2[C@H]2C(=O)C(c4c(C)cc(C)cc4C)C(=O)[C@H]23)cc1.
What is the InChIKey of (1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is VIWSODMVOYXJOT-COMSEIAWSA-N. The full InChI is InChI=1S/C25H26O3/c1-12-5-7-16(8-6-12)17-11-18-20-22(25(17)28-18)24(27)21(23(20)26)19-14(3)9-13(2)10-15(19)4/h5-10,17-18,20-22,25H,11H2,1-4H3/t17-,18+,20+,21?,22-,25-/m1/s1.
What are the key properties of (1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 374.48 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123603624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).