methyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate

C14H21NO7 — CID 101145774

IUPACmethyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate
SMILESCOC(=O)[C@@H]1ON(C)[C@H]2[C@H]1CO[C@@H]1[C@H]3OC(C)(C)O[C@H]3O[C@@H]12
InChIInChI=1S/C14H21NO7/c1-14(2)20-11-10-9(19-13(11)21-14)7-6(5-18-10)8(12(16)17-4)22-15(7)3/h6-11,13H,5H2,1-4H3/t6-,7+,8-,9-,10+,11-,13-/m1/s1
InChIKeySTCKGIHXUVGSBZ-UEWVPMGMSA-N
MW315.32 g/mol
LogP-0.34
Rot. Bonds1

About methyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate

methyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate (PubChem CID 101145774) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate
PubChem CID101145774
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Namemethyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate
SMILESCOC(=O)[C@@H]1ON(C)[C@H]2[C@H]1CO[C@@H]1[C@H]3OC(C)(C)O[C@H]3O[C@@H]12
InChIInChI=1S/C14H21NO7/c1-14(2)20-11-10-9(19-13(11)21-14)7-6(5-18-10)8(12(16)17-4)22-15(7)3/h6-11,13H,5H2,1-4H3/t6-,7+,8-,9-,10+,11-,13-/m1/s1
InChIKeySTCKGIHXUVGSBZ-UEWVPMGMSA-N
XLogP-0.34
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate?
The IUPAC name of methyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate (CID 101145774) is methyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate?
The canonical SMILES for methyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate is COC(=O)[C@@H]1ON(C)[C@H]2[C@H]1CO[C@@H]1[C@H]3OC(C)(C)O[C@H]3O[C@@H]12.
What is the InChIKey of methyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate?
The InChIKey is STCKGIHXUVGSBZ-UEWVPMGMSA-N. The full InChI is InChI=1S/C14H21NO7/c1-14(2)20-11-10-9(19-13(11)21-14)7-6(5-18-10)8(12(16)17-4)22-15(7)3/h6-11,13H,5H2,1-4H3/t6-,7+,8-,9-,10+,11-,13-/m1/s1.
What are the key properties of methyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate?
methyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate has a molecular weight of 315.32 g/mol, XLogP of -0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R,6S,9S,10R,14R)-3,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane-5-carboxylate is sourced from PubChem (CID 101145774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).