methyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate

C26H31NO9 — CID 100995055

IUPACmethyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CC(=O)OCc2ccccc2)[C@@H]2[C@H](OC)C(=O)N2C2=C[C@H]([C@@H]3COC(C)(C)O3)O[C@H]21
InChIInChI=1S/C26H31NO9/c1-26(2)34-13-18(36-26)17-11-16-22(35-17)20(25(30)32-4)15(21-23(31-3)24(29)27(16)21)10-19(28)33-12-14-8-6-5-7-9-14/h5-9,11,15,17-18,20-23H,10,12-13H2,1-4H3/t15-,17-,18+,20-,21-,22-,23+/m1/s1
InChIKeyWTIWBYDPFQULJM-JHKMYJBPSA-N
MW501.53 g/mol
LogP1.57
Rot. Bonds7

About methyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate

methyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate (PubChem CID 100995055) has the molecular formula C26H31NO9 and a molecular weight of 501.53 g/mol. Its IUPAC name is methyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate
PubChem CID100995055
Molecular FormulaC26H31NO9
Molecular Weight501.53 g/mol
Exact Mass501.20
IUPAC Namemethyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CC(=O)OCc2ccccc2)[C@@H]2[C@H](OC)C(=O)N2C2=C[C@H]([C@@H]3COC(C)(C)O3)O[C@H]21
InChIInChI=1S/C26H31NO9/c1-26(2)34-13-18(36-26)17-11-16-22(35-17)20(25(30)32-4)15(21-23(31-3)24(29)27(16)21)10-19(28)33-12-14-8-6-5-7-9-14/h5-9,11,15,17-18,20-23H,10,12-13H2,1-4H3/t15-,17-,18+,20-,21-,22-,23+/m1/s1
InChIKeyWTIWBYDPFQULJM-JHKMYJBPSA-N
XLogP1.57
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5S,6R,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
CID 102308623
methyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
CID 10995297
methyl (4S,5R,6R,7R,8S,10S)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate
CID 11092331
methyl (4S,5R,6R,7S)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-4-carboxylate
CID 100995053
(5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
CID 102308619
(5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
CID 102308624
(5S,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
CID 102308625

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate?
The IUPAC name of methyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate (CID 100995055) is methyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate.
What is the SMILES notation for methyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate?
The canonical SMILES for methyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate is COC(=O)[C@@H]1[C@@H](CC(=O)OCc2ccccc2)[C@@H]2[C@H](OC)C(=O)N2C2=C[C@H]([C@@H]3COC(C)(C)O3)O[C@H]21.
What is the InChIKey of methyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate?
The InChIKey is WTIWBYDPFQULJM-JHKMYJBPSA-N. The full InChI is InChI=1S/C26H31NO9/c1-26(2)34-13-18(36-26)17-11-16-22(35-17)20(25(30)32-4)15(21-23(31-3)24(29)27(16)21)10-19(28)33-12-14-8-6-5-7-9-14/h5-9,11,15,17-18,20-23H,10,12-13H2,1-4H3/t15-,17-,18+,20-,21-,22-,23+/m1/s1.
What are the key properties of methyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate?
methyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate has a molecular weight of 501.53 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R,6R,7R,8S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate is sourced from PubChem (CID 100995055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).