tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate

C20H36O3 — CID 118545541

IUPACtert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
SMILESC[C@H](CCCC(=O)OC(C)(C)C)[C@H]1CC[C@H]2[C@H](O)CCC[C@]12C
InChIInChI=1S/C20H36O3/c1-14(8-6-10-18(22)23-19(2,3)4)15-11-12-16-17(21)9-7-13-20(15,16)5/h14-17,21H,6-13H2,1-5H3/t14-,15-,16+,17-,20-/m1/s1
InChIKeyUCZXZGHSUJSJGE-ISIBIEBGSA-N
MW324.51 g/mol
LogP4.71
Rot. Bonds5

About tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate

tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate (PubChem CID 118545541) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
PubChem CID118545541
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Nametert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
SMILESC[C@H](CCCC(=O)OC(C)(C)C)[C@H]1CC[C@H]2[C@H](O)CCC[C@]12C
InChIInChI=1S/C20H36O3/c1-14(8-6-10-18(22)23-19(2,3)4)15-11-12-16-17(21)9-7-13-20(15,16)5/h14-17,21H,6-13H2,1-5H3/t14-,15-,16+,17-,20-/m1/s1
InChIKeyUCZXZGHSUJSJGE-ISIBIEBGSA-N
XLogP4.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate with MolForge

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Related Compounds

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
(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
(3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 11035948
tert-butyl 4-[(10S)-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]pentanoate
CID 91296672
tert-butyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-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]pentanoate
CID 54372972
(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
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
tert-butyl (4R)-4-[(9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 126641144
(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
methyl (4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
CID 71100147
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,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 tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate?
The IUPAC name of 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) is tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate.
What is the SMILES notation for tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate?
The canonical SMILES for tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate is C[C@H](CCCC(=O)OC(C)(C)C)[C@H]1CC[C@H]2[C@H](O)CCC[C@]12C.
What is the InChIKey of tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate?
The InChIKey is UCZXZGHSUJSJGE-ISIBIEBGSA-N. The full InChI is InChI=1S/C20H36O3/c1-14(8-6-10-18(22)23-19(2,3)4)15-11-12-16-17(21)9-7-13-20(15,16)5/h14-17,21H,6-13H2,1-5H3/t14-,15-,16+,17-,20-/m1/s1.
What are the key properties of tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate?
tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate has a molecular weight of 324.51 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate is sourced from PubChem (CID 118545541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).