methyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate

C16H19NO4 — CID 10108224

IUPACmethyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate
SMILESCOC(=O)[C@H]1c2ccccc2N2C[C@H]3OC(C)(C)O[C@H]3[C@H]12
InChIInChI=1S/C16H19NO4/c1-16(2)20-11-8-17-10-7-5-4-6-9(10)12(15(18)19-3)13(17)14(11)21-16/h4-7,11-14H,8H2,1-3H3/t11-,12+,13+,14-/m1/s1
InChIKeyYWIGVKHAQGKFFZ-ZOBORPQBSA-N
MW289.33 g/mol
LogP1.67
Rot. Bonds1

About methyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate

methyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate (PubChem CID 10108224) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate
PubChem CID10108224
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate
SMILESCOC(=O)[C@H]1c2ccccc2N2C[C@H]3OC(C)(C)O[C@H]3[C@H]12
InChIInChI=1S/C16H19NO4/c1-16(2)20-11-8-17-10-7-5-4-6-9(10)12(15(18)19-3)13(17)14(11)21-16/h4-7,11-14H,8H2,1-3H3/t11-,12+,13+,14-/m1/s1
InChIKeyYWIGVKHAQGKFFZ-ZOBORPQBSA-N
XLogP1.67
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate?
The IUPAC name of methyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate (CID 10108224) is methyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate.
What is the SMILES notation for methyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate?
The canonical SMILES for methyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate is COC(=O)[C@H]1c2ccccc2N2C[C@H]3OC(C)(C)O[C@H]3[C@H]12.
What is the InChIKey of methyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate?
The InChIKey is YWIGVKHAQGKFFZ-ZOBORPQBSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2)20-11-8-17-10-7-5-4-6-9(10)12(15(18)19-3)13(17)14(11)21-16/h4-7,11-14H,8H2,1-3H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of methyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate?
methyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate is sourced from PubChem (CID 10108224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).