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

C24H44O5Si — CID 57270697

IUPACmethyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoate
SMILESCOC(=O)[C@@](C)(CCC[C@@H](C)[C@H]1CCC2C(OC(C)=O)CCC[C@@]21C)O[Si](C)(C)C
InChIInChI=1S/C24H44O5Si/c1-17(11-9-16-24(4,22(26)27-5)29-30(6,7)8)19-13-14-20-21(28-18(2)25)12-10-15-23(19,20)3/h17,19-21H,9-16H2,1-8H3/t17-,19-,20?,21?,23-,24-/m1/s1
InChIKeyOBKWIDAYPXDVJG-WKAFLHSHSA-N
MW440.70 g/mol
LogP5.72
Rot. Bonds9

About 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

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 (PubChem CID 57270697) has the molecular formula C24H44O5Si and a molecular weight of 440.70 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-methyl-2-trimethylsilyloxyheptanoate.

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-methyl-2-trimethylsilyloxyheptanoate
PubChem CID57270697
Molecular FormulaC24H44O5Si
Molecular Weight440.70 g/mol
Exact Mass440.30
IUPAC Namemethyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoate
SMILESCOC(=O)[C@@](C)(CCC[C@@H](C)[C@H]1CCC2C(OC(C)=O)CCC[C@@]21C)O[Si](C)(C)C
InChIInChI=1S/C24H44O5Si/c1-17(11-9-16-24(4,22(26)27-5)29-30(6,7)8)19-13-14-20-21(28-18(2)25)12-10-15-23(19,20)3/h17,19-21H,9-16H2,1-8H3/t17-,19-,20?,21?,23-,24-/m1/s1
InChIKeyOBKWIDAYPXDVJG-WKAFLHSHSA-N
XLogP5.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.70
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(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
[(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,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
2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate
CID 21218598
[(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
[(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
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
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
(2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol
CID 53259436
[(1S,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-yl]oxy-tert-butyl-dimethylsilane
CID 53474440
[(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

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-methyl-2-trimethylsilyloxyheptanoate?
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-methyl-2-trimethylsilyloxyheptanoate (CID 57270697) is 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.
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-methyl-2-trimethylsilyloxyheptanoate?
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-methyl-2-trimethylsilyloxyheptanoate is COC(=O)[C@@](C)(CCC[C@@H](C)[C@H]1CCC2C(OC(C)=O)CCC[C@@]21C)O[Si](C)(C)C.
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-methyl-2-trimethylsilyloxyheptanoate?
The InChIKey is OBKWIDAYPXDVJG-WKAFLHSHSA-N. The full InChI is InChI=1S/C24H44O5Si/c1-17(11-9-16-24(4,22(26)27-5)29-30(6,7)8)19-13-14-20-21(28-18(2)25)12-10-15-23(19,20)3/h17,19-21H,9-16H2,1-8H3/t17-,19-,20?,21?,23-,24-/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-methyl-2-trimethylsilyloxyheptanoate?
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 has a molecular weight of 440.70 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 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-methyl-2-trimethylsilyloxyheptanoate is sourced from PubChem (CID 57270697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).