1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone

C14H23NO5 — CID 174153712

IUPAC1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone
SMILESCC[C@H]1OC2[C@H](O)CN(C(C)=O)[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H23NO5/c1-5-9-12-13(20-14(3,4)19-12)10-11(18-9)8(17)6-15(10)7(2)16/h8-13,17H,5-6H2,1-4H3/t8-,9-,10+,11?,12+,13-/m1/s1
InChIKeyHYEKILSVFWNDNK-DMHIBMBZSA-N
MW285.34 g/mol
LogP0.28
Rot. Bonds1

About 1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone

1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone (PubChem CID 174153712) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone
PubChem CID174153712
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone
SMILESCC[C@H]1OC2[C@H](O)CN(C(C)=O)[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H23NO5/c1-5-9-12-13(20-14(3,4)19-12)10-11(18-9)8(17)6-15(10)7(2)16/h8-13,17H,5-6H2,1-4H3/t8-,9-,10+,11?,12+,13-/m1/s1
InChIKeyHYEKILSVFWNDNK-DMHIBMBZSA-N
XLogP0.28
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone?
The IUPAC name of 1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone (CID 174153712) is 1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone is CC[C@H]1OC2[C@H](O)CN(C(C)=O)[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone?
The InChIKey is HYEKILSVFWNDNK-DMHIBMBZSA-N. The full InChI is InChI=1S/C14H23NO5/c1-5-9-12-13(20-14(3,4)19-12)10-11(18-9)8(17)6-15(10)7(2)16/h8-13,17H,5-6H2,1-4H3/t8-,9-,10+,11?,12+,13-/m1/s1.
What are the key properties of 1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone?
1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone has a molecular weight of 285.34 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone is sourced from PubChem (CID 174153712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).