ditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate

C20H34N2O12 — CID 101352218

IUPACditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2O[C@H]3[C@@H](O)C(O)[C@@H](O)[C@@H](O[C@H]1[C@@H](O)C(O)[C@H]2O)N3C(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O12/c1-19(2,3)33-17(29)21-13-9(25)7(23)10(26)14(21)32-16-12(28)8(24)11(27)15(31-13)22(16)18(30)34-20(4,5)6/h7-16,23-28H,1-6H3/t7?,8?,9-,10+,11+,12-,13-,14+,15+,16-
InChIKeyHQUACXPLSLLOAN-RSOUXGMESA-N
MW494.49 g/mol
LogP-2.00
Rot. Bonds

About ditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate

ditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate (PubChem CID 101352218) has the molecular formula C20H34N2O12 and a molecular weight of 494.49 g/mol. Its IUPAC name is ditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate
PubChem CID101352218
Molecular FormulaC20H34N2O12
Molecular Weight494.49 g/mol
Exact Mass494.21
IUPAC Nameditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2O[C@H]3[C@@H](O)C(O)[C@@H](O)[C@@H](O[C@H]1[C@@H](O)C(O)[C@H]2O)N3C(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O12/c1-19(2,3)33-17(29)21-13-9(25)7(23)10(26)14(21)32-16-12(28)8(24)11(27)15(31-13)22(16)18(30)34-20(4,5)6/h7-16,23-28H,1-6H3/t7?,8?,9-,10+,11+,12-,13-,14+,15+,16-
InChIKeyHQUACXPLSLLOAN-RSOUXGMESA-N
XLogP-2.00
TPSA198.92 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.49
LogP ≤ 5-2.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze ditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate with MolForge

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Related Compounds

tert-butyl 2,4-dimethyl-3-oxoazetidine-1-carboxylate
CID 135392142
tert-butyl 2,5-dimethyl-2,5-dihydropyrrole-1-carboxylate
CID 133054170
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
tert-butyl (5R)-2-hydroxy-5-methylpyrrolidine-1-carboxylate
CID 90048538
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 91885346
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 139050060
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate?
The IUPAC name of ditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate (CID 101352218) is ditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate is CC(C)(C)OC(=O)N1[C@@H]2O[C@H]3[C@@H](O)C(O)[C@@H](O)[C@@H](O[C@H]1[C@@H](O)C(O)[C@H]2O)N3C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate?
The InChIKey is HQUACXPLSLLOAN-RSOUXGMESA-N. The full InChI is InChI=1S/C20H34N2O12/c1-19(2,3)33-17(29)21-13-9(25)7(23)10(26)14(21)32-16-12(28)8(24)11(27)15(31-13)22(16)18(30)34-20(4,5)6/h7-16,23-28H,1-6H3/t7?,8?,9-,10+,11+,12-,13-,14+,15+,16-.
What are the key properties of ditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate?
ditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate has a molecular weight of 494.49 g/mol, XLogP of -2.00, 0 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate is sourced from PubChem (CID 101352218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).