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

C21H36O5 — CID 57021321

IUPACmethyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate
SMILESCOC(=O)[C@](C)(O)CCC[C@@H](C)[C@H]1CCC2C(OC(C)=O)CCC[C@@]21C
InChIInChI=1S/C21H36O5/c1-14(8-6-13-21(4,24)19(23)25-5)16-10-11-17-18(26-15(2)22)9-7-12-20(16,17)3/h14,16-18,24H,6-13H2,1-5H3/t14-,16-,17?,18?,20-,21-/m1/s1
InChIKeyHEXFKONMCFHKDI-GENHAVBISA-N
MW368.51 g/mol
LogP3.86
Rot. Bonds7

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

methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate (PubChem CID 57021321) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate.

Molecular Properties

Compound Namemethyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate
PubChem CID57021321
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Namemethyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate
SMILESCOC(=O)[C@](C)(O)CCC[C@@H](C)[C@H]1CCC2C(OC(C)=O)CCC[C@@]21C
InChIInChI=1S/C21H36O5/c1-14(8-6-13-21(4,24)19(23)25-5)16-10-11-17-18(26-15(2)22)9-7-12-20(16,17)3/h14,16-18,24H,6-13H2,1-5H3/t14-,16-,17?,18?,20-,21-/m1/s1
InChIKeyHEXFKONMCFHKDI-GENHAVBISA-N
XLogP3.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R,6R)-6-[(1R,7aS)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 70184446
methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoate
CID 57270697
[(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 59910680
methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57043078
2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate
CID 21218598
6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 70935598
[(4S,7aR)-7a-methyl-1-(2,3,10-trihydroxy-2,10-dimethylundecan-6-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 58828505
[(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 59045693
[(1R,4S,7aR)-1-[(6R)-10-hydroxy-2-(2-hydroxypropan-2-yloxy)-2,10-dimethyl-3-methylideneundecan-6-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 143226975
[(1R,3aR,4S,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 67747448
6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,4-dihydroxy-2-methylheptan-3-one
CID 70935603
6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 70935610

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate?
The IUPAC name of methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate (CID 57021321) is methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate.
What is the SMILES notation for methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate?
The canonical SMILES for methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate is COC(=O)[C@](C)(O)CCC[C@@H](C)[C@H]1CCC2C(OC(C)=O)CCC[C@@]21C.
What is the InChIKey of methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate?
The InChIKey is HEXFKONMCFHKDI-GENHAVBISA-N. The full InChI is InChI=1S/C21H36O5/c1-14(8-6-13-21(4,24)19(23)25-5)16-10-11-17-18(26-15(2)22)9-7-12-20(16,17)3/h14,16-18,24H,6-13H2,1-5H3/t14-,16-,17?,18?,20-,21-/m1/s1.
What are the key properties of methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate?
methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate has a molecular weight of 368.51 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate is sourced from PubChem (CID 57021321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).