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

C20H36O3 — CID 58446634

IUPACethyl (5R)-5-[(4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-dimethylhexanoate
SMILESCCOC(=O)CCC(C)(C)[C@H](C)C1CCC2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C20H36O3/c1-6-23-18(22)11-13-19(3,4)14(2)15-9-10-16-17(21)8-7-12-20(15,16)5/h14-17,21H,6-13H2,1-5H3/t14-,15?,16?,17+,20-/m1/s1
InChIKeyLRVFEOPYJOHPBE-RKROSOFCSA-N
MW324.51 g/mol
LogP4.57
Rot. Bonds6

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

ethyl (5R)-5-[(4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-dimethylhexanoate (PubChem CID 58446634) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is ethyl (5R)-5-[(4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-dimethylhexanoate.

Molecular Properties

Compound Nameethyl (5R)-5-[(4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-dimethylhexanoate
PubChem CID58446634
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Nameethyl (5R)-5-[(4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-dimethylhexanoate
SMILESCCOC(=O)CCC(C)(C)[C@H](C)C1CCC2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C20H36O3/c1-6-23-18(22)11-13-19(3,4)14(2)15-9-10-16-17(21)8-7-12-20(15,16)5/h14-17,21H,6-13H2,1-5H3/t14-,15?,16?,17+,20-/m1/s1
InChIKeyLRVFEOPYJOHPBE-RKROSOFCSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

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
(5R)-5-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-dimethylhexanoic acid
CID 90797588
ethyl (5R)-5-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 171618428
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
tert-butyl (5R)-5-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate;tert-butyl (5R)-5-[(1R,3aR,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 158115195
(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
(1S,4S,7aS)-1-[(1S)-1-(hydroxymethoxy)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 69497747
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
(1R,3aR,4S,7aR)-1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 139917251
(2S)-2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propanal
CID 89262814
(1R,3aR,4S,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 54555390

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[(4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-dimethylhexanoate?
The IUPAC name of 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) is ethyl (5R)-5-[(4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-dimethylhexanoate.
What is the SMILES notation for ethyl (5R)-5-[(4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-dimethylhexanoate?
The canonical SMILES for ethyl (5R)-5-[(4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-dimethylhexanoate is CCOC(=O)CCC(C)(C)[C@H](C)C1CCC2[C@@H](O)CCC[C@]12C.
What is the InChIKey of ethyl (5R)-5-[(4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-dimethylhexanoate?
The InChIKey is LRVFEOPYJOHPBE-RKROSOFCSA-N. The full InChI is InChI=1S/C20H36O3/c1-6-23-18(22)11-13-19(3,4)14(2)15-9-10-16-17(21)8-7-12-20(15,16)5/h14-17,21H,6-13H2,1-5H3/t14-,15?,16?,17+,20-/m1/s1.
What are the key properties of ethyl (5R)-5-[(4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-dimethylhexanoate?
ethyl (5R)-5-[(4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-dimethylhexanoate has a molecular weight of 324.51 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-[(4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-dimethylhexanoate is sourced from PubChem (CID 58446634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).