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

C23H32O3 — CID 70303653

IUPACethyl 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
SMILESCCOC(=O)c1cccc(C=CC(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/t16?,19-,20+,21+,23-/m1/s1
InChIKeyQDRWFBPTCQZZJI-MMXMZEROSA-N
MW356.51 g/mol
LogP5.09
Rot. Bonds5

About 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

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 (PubChem CID 70303653) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID70303653
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cccc(C=CC(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/t16?,19-,20+,21+,23-/m1/s1
InChIKeyQDRWFBPTCQZZJI-MMXMZEROSA-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-[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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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 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
3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzoic acid
CID 147324746
(3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59084022
(2S)-2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propanal
CID 89262814
ethyl (5R)-5-[(4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-dimethylhexanoate
CID 58446634
[(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 3-(3-chloroprop-1-enyl)benzoate
CID 169477820
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550
ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate
CID 68979803
ethyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478856
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cccc(C=CC(C)[C@H]2CC[C@H]3[C@@H](O)CCC[C@]23C)c1.
What is the InChIKey of 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?
The InChIKey is QDRWFBPTCQZZJI-MMXMZEROSA-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/t16?,19-,20+,21+,23-/m1/s1.
What are the key properties of 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?
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 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-[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 70303653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).