(2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione

C9H10N2O5 — CID 23253926

IUPAC(2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione
SMILESC[C@H]1O[C@@H]2[C@@H](Oc3cc(=O)[nH]c(=O)n32)[C@H]1O
InChIInChI=1S/C9H10N2O5/c1-3-6(13)7-8(15-3)11-5(16-7)2-4(12)10-9(11)14/h2-3,6-8,13H,1H3,(H,10,12,14)/t3-,6+,7+,8-/m1/s1
InChIKeyJYHSPYHVPGOGCB-FXVCRCKASA-N
MW226.19 g/mol
LogP-1.42
Rot. Bonds

About (2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione

(2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione (PubChem CID 23253926) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is (2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione.

Molecular Properties

Compound Name(2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione
PubChem CID23253926
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name(2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione
SMILESC[C@H]1O[C@@H]2[C@@H](Oc3cc(=O)[nH]c(=O)n32)[C@H]1O
InChIInChI=1S/C9H10N2O5/c1-3-6(13)7-8(15-3)11-5(16-7)2-4(12)10-9(11)14/h2-3,6-8,13H,1H3,(H,10,12,14)/t3-,6+,7+,8-/m1/s1
InChIKeyJYHSPYHVPGOGCB-FXVCRCKASA-N
XLogP-1.42
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione?
The IUPAC name of (2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione (CID 23253926) is (2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione.
What is the SMILES notation for (2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione?
The canonical SMILES for (2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione is C[C@H]1O[C@@H]2[C@@H](Oc3cc(=O)[nH]c(=O)n32)[C@H]1O.
What is the InChIKey of (2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione?
The InChIKey is JYHSPYHVPGOGCB-FXVCRCKASA-N. The full InChI is InChI=1S/C9H10N2O5/c1-3-6(13)7-8(15-3)11-5(16-7)2-4(12)10-9(11)14/h2-3,6-8,13H,1H3,(H,10,12,14)/t3-,6+,7+,8-/m1/s1.
What are the key properties of (2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione?
(2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione has a molecular weight of 226.19 g/mol, XLogP of -1.42, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6S)-5-hydroxy-4-methyl-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione is sourced from PubChem (CID 23253926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).