ethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate

C23H32O3 — CID 70304595

IUPACethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@H](O)CCC[C@]23C)cc1
InChIInChI=1S/C23H32O3/c1-4-26-22(25)18-11-9-17(10-12-18)8-7-16(2)19-13-14-20-21(24)6-5-15-23(19,20)3/h7-12,16,19-21,24H,4-6,13-15H2,1-3H3/b8-7+/t16-,19-,20+,21+,23-/m1/s1
InChIKeyXGUPJZHSLCUFAT-LCAOCKKISA-N
MW356.51 g/mol
LogP5.09
Rot. Bonds5

About ethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate

ethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate (PubChem CID 70304595) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is ethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate
PubChem CID70304595
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Nameethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@H](O)CCC[C@]23C)cc1
InChIInChI=1S/C23H32O3/c1-4-26-22(25)18-11-9-17(10-12-18)8-7-16(2)19-13-14-20-21(24)6-5-15-23(19,20)3/h7-12,16,19-21,24H,4-6,13-15H2,1-3H3/b8-7+/t16-,19-,20+,21+,23-/m1/s1
InChIKeyXGUPJZHSLCUFAT-LCAOCKKISA-N
XLogP5.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(E,3R)-3-[(1R,3aR,4S,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate
CID 70303649
ethyl 3-[3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate
CID 70303653
(2S)-2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propanal
CID 89262814
ethyl 4-(2-cyclopropylethenyl)benzoate
CID 66845963
[(1R,3aR,7aR)-1-[(2S,6S)-6-hydroxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 91320457
ethyl 4-(4-hydroxypent-1-enyl)benzoate
CID 68918809
(1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 57069418
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 10365647
(1S,4S,7aS)-1-[(1S)-1-(hydroxymethoxy)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 69497747
tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 118545541
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate?
The IUPAC name of ethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate (CID 70304595) is ethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate is CCOC(=O)c1ccc(/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@H](O)CCC[C@]23C)cc1.
What is the InChIKey of ethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate?
The InChIKey is XGUPJZHSLCUFAT-LCAOCKKISA-N. The full InChI is InChI=1S/C23H32O3/c1-4-26-22(25)18-11-9-17(10-12-18)8-7-16(2)19-13-14-20-21(24)6-5-15-23(19,20)3/h7-12,16,19-21,24H,4-6,13-15H2,1-3H3/b8-7+/t16-,19-,20+,21+,23-/m1/s1.
What are the key properties of ethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate?
ethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate has a molecular weight of 356.51 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E,3R)-3-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-1-enyl]benzoate is sourced from PubChem (CID 70304595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).