1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate

C36H44N2O12S — CID 171350231

IUPAC1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate
SMILESC=C1CCC2[C@](C)(CO)[C@H](OC(=O)CCC(=O)OC(C)CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C36H44N2O12S/c1-23-10-13-28-35(3,27(23)12-11-25-18-21-47-34(25)42)19-16-29(36(28,4)22-39)49-31(41)15-14-30(40)48-24(2)17-20-46-32-33(38(43)50-37-32)51(44,45)26-8-6-5-7-9-26/h5-9,11-12,18,24,27-29,39H,1,10,13-17,19-22H2,2-4H3/b12-11+/t24?,27-,28?,29-,35+,36+/m1/s1
InChIKeyMXTXRJGPBGJKEX-SFTYRLKZSA-N
MW728.82 g/mol
LogP3.95
Rot. Bonds14

About 1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate

1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate (PubChem CID 171350231) has the molecular formula C36H44N2O12S and a molecular weight of 728.82 g/mol. Its IUPAC name is 1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate.

Molecular Properties

Compound Name1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate
PubChem CID171350231
Molecular FormulaC36H44N2O12S
Molecular Weight728.82 g/mol
Exact Mass728.26
IUPAC Name1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate
SMILESC=C1CCC2[C@](C)(CO)[C@H](OC(=O)CCC(=O)OC(C)CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C36H44N2O12S/c1-23-10-13-28-35(3,27(23)12-11-25-18-21-47-34(25)42)19-16-29(36(28,4)22-39)49-31(41)15-14-30(40)48-24(2)17-20-46-32-33(38(43)50-37-32)51(44,45)26-8-6-5-7-9-26/h5-9,11-12,18,24,27-29,39H,1,10,13-17,19-22H2,2-4H3/b12-11+/t24?,27-,28?,29-,35+,36+/m1/s1
InChIKeyMXTXRJGPBGJKEX-SFTYRLKZSA-N
XLogP3.95
TPSA195.47 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.82
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Analyze 1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate?
The IUPAC name of 1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate (CID 171350231) is 1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate.
What is the SMILES notation for 1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate?
The canonical SMILES for 1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate is C=C1CCC2[C@](C)(CO)[C@H](OC(=O)CCC(=O)OC(C)CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O.
What is the InChIKey of 1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate?
The InChIKey is MXTXRJGPBGJKEX-SFTYRLKZSA-N. The full InChI is InChI=1S/C36H44N2O12S/c1-23-10-13-28-35(3,27(23)12-11-25-18-21-47-34(25)42)19-16-29(36(28,4)22-39)49-31(41)15-14-30(40)48-24(2)17-20-46-32-33(38(43)50-37-32)51(44,45)26-8-6-5-7-9-26/h5-9,11-12,18,24,27-29,39H,1,10,13-17,19-22H2,2-4H3/b12-11+/t24?,27-,28?,29-,35+,36+/m1/s1.
What are the key properties of 1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate?
1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate has a molecular weight of 728.82 g/mol, XLogP of 3.95, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate is sourced from PubChem (CID 171350231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).