ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate

C15H23NO7 — CID 102354892

IUPACethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate
SMILESCCOC(=O)[C@@]12CO[C@@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]3[C@H](C1)N(C)O2
InChIInChI=1S/C15H23NO7/c1-5-18-13(17)15-6-8(16(4)23-15)9-10(19-7-15)11-12(20-9)22-14(2,3)21-11/h8-12H,5-7H2,1-4H3/t8-,9+,10-,11+,12+,15-/m0/s1
InChIKeyUHQMRQYYODJXBL-XBXRNYETSA-N
MW329.35 g/mol
LogP0.20
Rot. Bonds2

About ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate

ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate (PubChem CID 102354892) has the molecular formula C15H23NO7 and a molecular weight of 329.35 g/mol. Its IUPAC name is ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate
PubChem CID102354892
Molecular FormulaC15H23NO7
Molecular Weight329.35 g/mol
Exact Mass329.15
IUPAC Nameethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate
SMILESCCOC(=O)[C@@]12CO[C@@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]3[C@H](C1)N(C)O2
InChIInChI=1S/C15H23NO7/c1-5-18-13(17)15-6-8(16(4)23-15)9-10(19-7-15)11-12(20-9)22-14(2,3)21-11/h8-12H,5-7H2,1-4H3/t8-,9+,10-,11+,12+,15-/m0/s1
InChIKeyUHQMRQYYODJXBL-XBXRNYETSA-N
XLogP0.20
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate with MolForge

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Related Compounds

ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 134830710
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
ethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 155185116
ethyl (1R,2R,6R,8S,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 11112587
ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 10884033
ethyl 2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylamino]acetate
CID 10712532
ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
CID 118123350
ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate
CID 154793026
oxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 132597117
ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 129438708
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate
CID 66694118
ethyl 4-methylcyclopenta-1,3-diene-1-carboxylate;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl cyclopenta-1,3-diene-1-carboxylate
CID 159861698

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate?
The IUPAC name of ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate (CID 102354892) is ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate?
The canonical SMILES for ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate is CCOC(=O)[C@@]12CO[C@@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]3[C@H](C1)N(C)O2.
What is the InChIKey of ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate?
The InChIKey is UHQMRQYYODJXBL-XBXRNYETSA-N. The full InChI is InChI=1S/C15H23NO7/c1-5-18-13(17)15-6-8(16(4)23-15)9-10(19-7-15)11-12(20-9)22-14(2,3)21-11/h8-12H,5-7H2,1-4H3/t8-,9+,10-,11+,12+,15-/m0/s1.
What are the key properties of ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate?
ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate is sourced from PubChem (CID 102354892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).