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

C41H74O5 — CID 158115195

IUPACtert-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
SMILESCC1CCC[C@]2(C)[C@@H]([C@H](C)CCCC(=O)OC(C)(C)C)CC[C@@H]12.C[C@H](CCCC(=O)OC(C)(C)C)[C@H]1CC[C@H]2C(O)CCC[C@]12C
InChIInChI=1S/C21H38O2.C20H36O3/c1-15(9-7-11-19(22)23-20(3,4)5)17-12-13-18-16(2)10-8-14-21(17,18)6;1-14(8-6-10-18(22)23-19(2,3)4)15-11-12-16-17(21)9-7-13-20(15,16)5/h15-18H,7-14H2,1-6H3;14-17,21H,6-13H2,1-5H3/t15-,16?,17-,18+,21-;14-,15-,16+,17?,20-/m11/s1
InChIKeyFQXKLVGZUZRAHG-DTPKALNBSA-N
MW647.04 g/mol
LogP10.70
Rot. Bonds10

About 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

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 (PubChem CID 158115195) has the molecular formula C41H74O5 and a molecular weight of 647.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158115195
Molecular FormulaC41H74O5
Molecular Weight647.04 g/mol
Exact Mass646.55
IUPAC Nametert-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
SMILESCC1CCC[C@]2(C)[C@@H]([C@H](C)CCCC(=O)OC(C)(C)C)CC[C@@H]12.C[C@H](CCCC(=O)OC(C)(C)C)[C@H]1CC[C@H]2C(O)CCC[C@]12C
InChIInChI=1S/C21H38O2.C20H36O3/c1-15(9-7-11-19(22)23-20(3,4)5)17-12-13-18-16(2)10-8-14-21(17,18)6;1-14(8-6-10-18(22)23-19(2,3)4)15-11-12-16-17(21)9-7-13-20(15,16)5/h15-18H,7-14H2,1-6H3;14-17,21H,6-13H2,1-5H3/t15-,16?,17-,18+,21-;14-,15-,16+,17?,20-/m11/s1
InChIKeyFQXKLVGZUZRAHG-DTPKALNBSA-N
XLogP10.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.04
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC[C@]2(C)[C@@H]([C@H](C)CCCC(=O)OC(C)(C)C)CC[C@@H]12.C[C@H](CCCC(=O)OC(C)(C)C)[C@H]1CC[C@H]2C(O)CCC[C@]12C.
What is the InChIKey of 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?
The InChIKey is FQXKLVGZUZRAHG-DTPKALNBSA-N. The full InChI is InChI=1S/C21H38O2.C20H36O3/c1-15(9-7-11-19(22)23-20(3,4)5)17-12-13-18-16(2)10-8-14-21(17,18)6;1-14(8-6-10-18(22)23-19(2,3)4)15-11-12-16-17(21)9-7-13-20(15,16)5/h15-18H,7-14H2,1-6H3;14-17,21H,6-13H2,1-5H3/t15-,16?,17-,18+,21-;14-,15-,16+,17?,20-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 647.04 g/mol, XLogP of 10.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158115195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).