(2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione

C11H14N2O5 — CID 44520507

IUPAC(2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione
SMILESCC1(C)O[C@@H]2[C@@H](CO)n3c(cc(=O)[nH]c3=O)[C@@H]2O1
InChIInChI=1S/C11H14N2O5/c1-11(2)17-8-5-3-7(15)12-10(16)13(5)6(4-14)9(8)18-11/h3,6,8-9,14H,4H2,1-2H3,(H,12,15,16)/t6-,8+,9-/m1/s1
InChIKeyRBMRDURMPUTQSZ-BWVDBABLSA-N
MW254.24 g/mol
LogP-0.72
Rot. Bonds1

About (2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione

(2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione (PubChem CID 44520507) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is (2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione.

Molecular Properties

Compound Name(2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione
PubChem CID44520507
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name(2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione
SMILESCC1(C)O[C@@H]2[C@@H](CO)n3c(cc(=O)[nH]c3=O)[C@@H]2O1
InChIInChI=1S/C11H14N2O5/c1-11(2)17-8-5-3-7(15)12-10(16)13(5)6(4-14)9(8)18-11/h3,6,8-9,14H,4H2,1-2H3,(H,12,15,16)/t6-,8+,9-/m1/s1
InChIKeyRBMRDURMPUTQSZ-BWVDBABLSA-N
XLogP-0.72
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(methylamino)pyrimidine-2,4-dione
CID 70908086
(1R,9R,10R,14R)-12,12-dimethyl-11,13,15-trioxa-2,4-diazatetracyclo[7.5.1.02,7.010,14]pentadec-6-ene-3,5-dione
CID 11369123
(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione
CID 14606217
1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione
CID 88883816
(1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione
CID 23259424
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(dimethylamino)pyrimidine-2,4-dione
CID 67006499
2-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazine-3,5-dione
CID 3093507
1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione
CID 71171817
(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 130425860
1-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;ethyl 3-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidine-4-carboxylate;ethyl 3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
CID 91467792
1-[(3aS,6R,6aR)-4,4-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 102238466

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione?
The IUPAC name of (2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione (CID 44520507) is (2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione.
What is the SMILES notation for (2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione?
The canonical SMILES for (2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione is CC1(C)O[C@@H]2[C@@H](CO)n3c(cc(=O)[nH]c3=O)[C@@H]2O1.
What is the InChIKey of (2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione?
The InChIKey is RBMRDURMPUTQSZ-BWVDBABLSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-11(2)17-8-5-3-7(15)12-10(16)13(5)6(4-14)9(8)18-11/h3,6,8-9,14H,4H2,1-2H3,(H,12,15,16)/t6-,8+,9-/m1/s1.
What are the key properties of (2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione?
(2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione has a molecular weight of 254.24 g/mol, XLogP of -0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,11-dione is sourced from PubChem (CID 44520507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).