(3R)-3-(4-nitrophenyl)-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoic acid

C24H31NO8 — CID 177430676

IUPAC(3R)-3-(4-nitrophenyl)-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoic acid
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H]([C@H](CC(=O)O)c3ccc([N+](=O)[O-])cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1C23OO4
InChIInChI=1S/C24H31NO8/c1-13-4-9-19-14(2)21(17(12-20(26)27)15-5-7-16(8-6-15)25(28)29)30-22-24(19)18(13)10-11-23(3,31-22)32-33-24/h5-8,13-14,17-19,21-22H,4,9-12H2,1-3H3,(H,26,27)/t13-,14-,17-,18+,19?,21+,22-,23-,24?/m1/s1
InChIKeyAGTMBXVQXWKZHM-UHHLURCVSA-N
MW461.51 g/mol
LogP4.40
Rot. Bonds5

About (3R)-3-(4-nitrophenyl)-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoic acid

(3R)-3-(4-nitrophenyl)-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoic acid (PubChem CID 177430676) has the molecular formula C24H31NO8 and a molecular weight of 461.51 g/mol. Its IUPAC name is (3R)-3-(4-nitrophenyl)-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-nitrophenyl)-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoic acid
PubChem CID177430676
Molecular FormulaC24H31NO8
Molecular Weight461.51 g/mol
Exact Mass461.20
IUPAC Name(3R)-3-(4-nitrophenyl)-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoic acid
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H]([C@H](CC(=O)O)c3ccc([N+](=O)[O-])cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1C23OO4
InChIInChI=1S/C24H31NO8/c1-13-4-9-19-14(2)21(17(12-20(26)27)15-5-7-16(8-6-15)25(28)29)30-22-24(19)18(13)10-11-23(3,31-22)32-33-24/h5-8,13-14,17-19,21-22H,4,9-12H2,1-3H3,(H,26,27)/t13-,14-,17-,18+,19?,21+,22-,23-,24?/m1/s1
InChIKeyAGTMBXVQXWKZHM-UHHLURCVSA-N
XLogP4.40
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-phenyl-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoate
CID 177404686
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carboxylic acid
CID 102573366
ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate
CID 10479373
phenyl [(1S)-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] carbonate
CID 90309773
3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propanoic acid
CID 90667937
2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetic acid
CID 11281940
4-[(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoic acid
CID 73349718
(1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 101165374
(1R,4S,5S,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11427917
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carboxamide
CID 156554512
(2R)-2-methyl-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoic acid
CID 14563722
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 3000518

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-nitrophenyl)-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoic acid?
The IUPAC name of (3R)-3-(4-nitrophenyl)-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoic acid (CID 177430676) is (3R)-3-(4-nitrophenyl)-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoic acid.
What is the SMILES notation for (3R)-3-(4-nitrophenyl)-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoic acid?
The canonical SMILES for (3R)-3-(4-nitrophenyl)-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoic acid is C[C@@H]1CCC2[C@@H](C)[C@@H]([C@H](CC(=O)O)c3ccc([N+](=O)[O-])cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1C23OO4.
What is the InChIKey of (3R)-3-(4-nitrophenyl)-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoic acid?
The InChIKey is AGTMBXVQXWKZHM-UHHLURCVSA-N. The full InChI is InChI=1S/C24H31NO8/c1-13-4-9-19-14(2)21(17(12-20(26)27)15-5-7-16(8-6-15)25(28)29)30-22-24(19)18(13)10-11-23(3,31-22)32-33-24/h5-8,13-14,17-19,21-22H,4,9-12H2,1-3H3,(H,26,27)/t13-,14-,17-,18+,19?,21+,22-,23-,24?/m1/s1.
What are the key properties of (3R)-3-(4-nitrophenyl)-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoic acid?
(3R)-3-(4-nitrophenyl)-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoic acid has a molecular weight of 461.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-nitrophenyl)-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoic acid is sourced from PubChem (CID 177430676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).