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

C23H32O3 — CID 70303649

IUPACethyl 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
SMILESCCOC(=O)c1cccc(/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@H](O)CCC[C@@]23C)c1
InChIInChI=1S/C23H32O3/c1-4-26-22(25)18-8-5-7-17(15-18)11-10-16(2)19-12-13-20-21(24)9-6-14-23(19,20)3/h5,7-8,10-11,15-16,19-21,24H,4,6,9,12-14H2,1-3H3/b11-10+/t16-,19-,20+,21+,23+/m1/s1
InChIKeyQDRWFBPTCQZZJI-UZRPVNJRSA-N
MW356.51 g/mol
LogP5.09
Rot. Bonds5

About 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

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 (PubChem CID 70303649) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID70303649
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cccc(/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@H](O)CCC[C@@]23C)c1
InChIInChI=1S/C23H32O3/c1-4-26-22(25)18-8-5-7-17(15-18)11-10-16(2)19-12-13-20-21(24)9-6-14-23(19,20)3/h5,7-8,10-11,15-16,19-21,24H,4,6,9,12-14H2,1-3H3/b11-10+/t16-,19-,20+,21+,23+/m1/s1
InChIKeyQDRWFBPTCQZZJI-UZRPVNJRSA-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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cccc(/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@H](O)CCC[C@@]23C)c1.
What is the InChIKey of 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?
The InChIKey is QDRWFBPTCQZZJI-UZRPVNJRSA-N. The full InChI is InChI=1S/C23H32O3/c1-4-26-22(25)18-8-5-7-17(15-18)11-10-16(2)19-12-13-20-21(24)9-6-14-23(19,20)3/h5,7-8,10-11,15-16,19-21,24H,4,6,9,12-14H2,1-3H3/b11-10+/t16-,19-,20+,21+,23+/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 70303649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).