(6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

C36H52N12O12 — CID 139093510

IUPAC(6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCO[C@H]1O[C@@H](COCc2cn(C[C@H]3Cn4nncc4CO3)nn2)[C@@H]2OC(C)(C)O[C@H]12.CO[C@H]1O[C@@H](COCc2cn(C[C@H]3Cn4nncc4CO3)nn2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/2C18H26N6O6/c2*1-18(2)29-15-14(28-17(25-3)16(15)30-18)10-26-8-11-5-23(22-20-11)6-13-7-24-12(9-27-13)4-19-21-24/h2*4-5,13-17H,6-10H2,1-3H3/t2*13-,14-,15-,16-,17-/m00/s1
InChIKeyZUSZSOJGDUVMEI-FHOCMPGCSA-N
MW844.88 g/mol
LogP-0.25
Rot. Bonds14

About (6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

(6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 139093510) has the molecular formula C36H52N12O12 and a molecular weight of 844.88 g/mol. Its IUPAC name is (6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID139093510
Molecular FormulaC36H52N12O12
Molecular Weight844.88 g/mol
Exact Mass844.38
IUPAC Name(6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCO[C@H]1O[C@@H](COCc2cn(C[C@H]3Cn4nncc4CO3)nn2)[C@@H]2OC(C)(C)O[C@H]12.CO[C@H]1O[C@@H](COCc2cn(C[C@H]3Cn4nncc4CO3)nn2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/2C18H26N6O6/c2*1-18(2)29-15-14(28-17(25-3)16(15)30-18)10-26-8-11-5-23(22-20-11)6-13-7-24-12(9-27-13)4-19-21-24/h2*4-5,13-17H,6-10H2,1-3H3/t2*13-,14-,15-,16-,17-/m00/s1
InChIKeyZUSZSOJGDUVMEI-FHOCMPGCSA-N
XLogP-0.25
TPSA233.60 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.88
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze (6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of (6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 139093510) is (6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for (6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for (6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is CO[C@H]1O[C@@H](COCc2cn(C[C@H]3Cn4nncc4CO3)nn2)[C@@H]2OC(C)(C)O[C@H]12.CO[C@H]1O[C@@H](COCc2cn(C[C@H]3Cn4nncc4CO3)nn2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is ZUSZSOJGDUVMEI-FHOCMPGCSA-N. The full InChI is InChI=1S/2C18H26N6O6/c2*1-18(2)29-15-14(28-17(25-3)16(15)30-18)10-26-8-11-5-23(22-20-11)6-13-7-24-12(9-27-13)4-19-21-24/h2*4-5,13-17H,6-10H2,1-3H3/t2*13-,14-,15-,16-,17-/m00/s1.
What are the key properties of (6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
(6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 844.88 g/mol, XLogP of -0.25, 14 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 139093510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).