(1S,2R,6S,7S)-8-(1-methyltriazol-4-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H21N3O3 — CID 123469756

IUPAC(1S,2R,6S,7S)-8-(1-methyltriazol-4-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(C)c(C2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2O[C@H]3C=C2c2cn(C)nn2)c(C)c1
InChIInChI=1S/C21H21N3O3/c1-9-5-10(2)15(11(3)6-9)17-19(25)16-14-7-12(13-8-24(4)23-22-13)21(27-14)18(16)20(17)26/h5-8,14,16-18,21H,1-4H3/t14-,16-,17?,18+,21+/m0/s1
InChIKeyLVFXKVYPVRDTDU-MJXBRVFDSA-N
MW363.42 g/mol
LogP2.07
Rot. Bonds2

About (1S,2R,6S,7S)-8-(1-methyltriazol-4-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7S)-8-(1-methyltriazol-4-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 123469756) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (1S,2R,6S,7S)-8-(1-methyltriazol-4-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-8-(1-methyltriazol-4-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID123469756
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(1S,2R,6S,7S)-8-(1-methyltriazol-4-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(C)c(C2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2O[C@H]3C=C2c2cn(C)nn2)c(C)c1
InChIInChI=1S/C21H21N3O3/c1-9-5-10(2)15(11(3)6-9)17-19(25)16-14-7-12(13-8-24(4)23-22-13)21(27-14)18(16)20(17)26/h5-8,14,16-18,21H,1-4H3/t14-,16-,17?,18+,21+/m0/s1
InChIKeyLVFXKVYPVRDTDU-MJXBRVFDSA-N
XLogP2.07
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,2R,6S,7S)-8-(1-methyltriazol-4-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-8-(1-methyltriazol-4-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 123469756) is (1S,2R,6S,7S)-8-(1-methyltriazol-4-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-8-(1-methyltriazol-4-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-8-(1-methyltriazol-4-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cc(C)c(C2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2O[C@H]3C=C2c2cn(C)nn2)c(C)c1.
What is the InChIKey of (1S,2R,6S,7S)-8-(1-methyltriazol-4-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LVFXKVYPVRDTDU-MJXBRVFDSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-9-5-10(2)15(11(3)6-9)17-19(25)16-14-7-12(13-8-24(4)23-22-13)21(27-14)18(16)20(17)26/h5-8,14,16-18,21H,1-4H3/t14-,16-,17?,18+,21+/m0/s1.
What are the key properties of (1S,2R,6S,7S)-8-(1-methyltriazol-4-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7S)-8-(1-methyltriazol-4-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 363.42 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-8-(1-methyltriazol-4-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 123469756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).