ethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate

C38H54N2O7 — CID 160583246

IUPACethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate
SMILESCCOC(=O)C/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O.CCOC(=O)[C@@H](/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O)[C@@H](O)C1=CCc2ccccc21
InChIInChI=1S/C24H31NO4.C14H23NO3/c1-5-29-22(27)20(21(26)17-11-10-14-8-6-7-9-16(14)17)25-19-13-15-12-18(23(15,2)3)24(19,4)28;1-5-18-12(16)8-15-11-7-9-6-10(13(9,2)3)14(11,4)17/h6-9,11,15,18,20-21,26,28H,5,10,12-13H2,1-4H3;9-10,17H,5-8H2,1-4H3/b25-19+;15-11+/t15-,18-,20-,21-,24-;9-,10-,14-/m00/s1
InChIKeyRCBDHAIIPRWPOE-CKQIZKHPSA-N
MW650.86 g/mol
LogP4.98
Rot. Bonds8

About ethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate

ethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate (PubChem CID 160583246) has the molecular formula C38H54N2O7 and a molecular weight of 650.86 g/mol. Its IUPAC name is ethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate
PubChem CID160583246
Molecular FormulaC38H54N2O7
Molecular Weight650.86 g/mol
Exact Mass650.39
IUPAC Nameethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate
SMILESCCOC(=O)C/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O.CCOC(=O)[C@@H](/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O)[C@@H](O)C1=CCc2ccccc21
InChIInChI=1S/C24H31NO4.C14H23NO3/c1-5-29-22(27)20(21(26)17-11-10-14-8-6-7-9-16(14)17)25-19-13-15-12-18(23(15,2)3)24(19,4)28;1-5-18-12(16)8-15-11-7-9-6-10(13(9,2)3)14(11,4)17/h6-9,11,15,18,20-21,26,28H,5,10,12-13H2,1-4H3;9-10,17H,5-8H2,1-4H3/b25-19+;15-11+/t15-,18-,20-,21-,24-;9-,10-,14-/m00/s1
InChIKeyRCBDHAIIPRWPOE-CKQIZKHPSA-N
XLogP4.98
TPSA138.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.86
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate?
The IUPAC name of ethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate (CID 160583246) is ethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate.
What is the SMILES notation for ethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate?
The canonical SMILES for ethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate is CCOC(=O)C/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O.CCOC(=O)[C@@H](/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O)[C@@H](O)C1=CCc2ccccc21.
What is the InChIKey of ethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate?
The InChIKey is RCBDHAIIPRWPOE-CKQIZKHPSA-N. The full InChI is InChI=1S/C24H31NO4.C14H23NO3/c1-5-29-22(27)20(21(26)17-11-10-14-8-6-7-9-16(14)17)25-19-13-15-12-18(23(15,2)3)24(19,4)28;1-5-18-12(16)8-15-11-7-9-6-10(13(9,2)3)14(11,4)17/h6-9,11,15,18,20-21,26,28H,5,10,12-13H2,1-4H3;9-10,17H,5-8H2,1-4H3/b25-19+;15-11+/t15-,18-,20-,21-,24-;9-,10-,14-/m00/s1.
What are the key properties of ethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate?
ethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate has a molecular weight of 650.86 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate is sourced from PubChem (CID 160583246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).