ethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate)

C41H63NO18 — CID 90974602

IUPACethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate)
SMILESCCOC(=O)[C@@H]1[C@H]2O[C@@H]3COC(C)(C)O[C@H]3C(=NO)[C@H]21.CCOC(=O)[C@@H]1[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](OC)[C@H]21.CCOC(=O)[C@@H]1[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](OC)[C@H]21
InChIInChI=1S/2C14H22O6.C13H19NO6/c2*1-5-17-13(15)9-8-11(9)19-7-6-18-14(2,3)20-10(7)12(8)16-4;1-4-17-12(15)8-7-9(14-16)10-6(19-11(7)8)5-18-13(2,3)20-10/h2*7-12H,5-6H2,1-4H3;6-8,10-11,16H,4-5H2,1-3H3/t2*7-,8+,9+,10-,11+,12-;6-,7-,8+,10-,11+/m111/s1
InChIKeyVEPWGMSFCKDTSD-BTENZHEWSA-N
MW857.94 g/mol
LogP2.00
Rot. Bonds8

About ethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate)

ethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate) (PubChem CID 90974602) has the molecular formula C41H63NO18 and a molecular weight of 857.94 g/mol. Its IUPAC name is ethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate).

Molecular Properties

Compound Nameethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate)
PubChem CID90974602
Molecular FormulaC41H63NO18
Molecular Weight857.94 g/mol
Exact Mass857.40
IUPAC Nameethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate)
SMILESCCOC(=O)[C@@H]1[C@H]2O[C@@H]3COC(C)(C)O[C@H]3C(=NO)[C@H]21.CCOC(=O)[C@@H]1[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](OC)[C@H]21.CCOC(=O)[C@@H]1[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](OC)[C@H]21
InChIInChI=1S/2C14H22O6.C13H19NO6/c2*1-5-17-13(15)9-8-11(9)19-7-6-18-14(2,3)20-10(7)12(8)16-4;1-4-17-12(15)8-7-9(14-16)10-6(19-11(7)8)5-18-13(2,3)20-10/h2*7-12H,5-6H2,1-4H3;6-8,10-11,16H,4-5H2,1-3H3/t2*7-,8+,9+,10-,11+,12-;6-,7-,8+,10-,11+/m111/s1
InChIKeyVEPWGMSFCKDTSD-BTENZHEWSA-N
XLogP2.00
TPSA213.02 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.94
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate) with MolForge

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Related Compounds

ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70353326
[(4aS,7R,8S,8aR)-8-methoxy-2,2-dimethyl-6-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 87390652
cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate
CID 10377713
(6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71158680
1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate
CID 12013745
4-O-ethyl 2-O-methyl (2S,4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-2,4-dicarboxylate
CID 72737158
ethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate
CID 101020510
1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone
CID 10928358
4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 139092974
ethyl 3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 11088377
N-[(4aR,6R,7S,8S,8aR)-8-hydroxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7336741
ethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate
CID 10832226

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate)?
The IUPAC name of ethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate) (CID 90974602) is ethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate).
What is the SMILES notation for ethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate)?
The canonical SMILES for ethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate) is CCOC(=O)[C@@H]1[C@H]2O[C@@H]3COC(C)(C)O[C@H]3C(=NO)[C@H]21.CCOC(=O)[C@@H]1[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](OC)[C@H]21.CCOC(=O)[C@@H]1[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](OC)[C@H]21.
What is the InChIKey of ethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate)?
The InChIKey is VEPWGMSFCKDTSD-BTENZHEWSA-N. The full InChI is InChI=1S/2C14H22O6.C13H19NO6/c2*1-5-17-13(15)9-8-11(9)19-7-6-18-14(2,3)20-10(7)12(8)16-4;1-4-17-12(15)8-7-9(14-16)10-6(19-11(7)8)5-18-13(2,3)20-10/h2*7-12H,5-6H2,1-4H3;6-8,10-11,16H,4-5H2,1-3H3/t2*7-,8+,9+,10-,11+,12-;6-,7-,8+,10-,11+/m111/s1.
What are the key properties of ethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate)?
ethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate) has a molecular weight of 857.94 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,4S,5R,7S)-6-hydroxyimino-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate;bis(ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate) is sourced from PubChem (CID 90974602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).