methyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate

C31H54O6Si — CID 11800806

IUPACmethyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](C)C[C@@H]2C=C[C@H](C)[C@H](CCC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H]12
InChIInChI=1S/C31H54O6Si/c1-11-21(3)30(34)36-27-17-20(2)16-23-13-12-22(4)26(29(23)27)15-14-24(32)18-25(19-28(33)35-8)37-38(9,10)31(5,6)7/h12-13,20-23,25-27,29H,11,14-19H2,1-10H3/t20-,21+,22+,23+,25-,26+,27+,29+/m1/s1
InChIKeyFXSFOZBGIIBZGO-FTLTYSRRSA-N
MW550.85 g/mol
LogP7.12
Rot. Bonds12

About methyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate

methyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate (PubChem CID 11800806) has the molecular formula C31H54O6Si and a molecular weight of 550.85 g/mol. Its IUPAC name is methyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate.

Molecular Properties

Compound Namemethyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate
PubChem CID11800806
Molecular FormulaC31H54O6Si
Molecular Weight550.85 g/mol
Exact Mass550.37
IUPAC Namemethyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](C)C[C@@H]2C=C[C@H](C)[C@H](CCC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H]12
InChIInChI=1S/C31H54O6Si/c1-11-21(3)30(34)36-27-17-20(2)16-23-13-12-22(4)26(29(23)27)15-14-24(32)18-25(19-28(33)35-8)37-38(9,10)31(5,6)7/h12-13,20-23,25-27,29H,11,14-19H2,1-10H3/t20-,21+,22+,23+,25-,26+,27+,29+/m1/s1
InChIKeyFXSFOZBGIIBZGO-FTLTYSRRSA-N
XLogP7.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.85
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate?
The IUPAC name of methyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate (CID 11800806) is methyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate.
What is the SMILES notation for methyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate?
The canonical SMILES for methyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate is CC[C@H](C)C(=O)O[C@H]1C[C@H](C)C[C@@H]2C=C[C@H](C)[C@H](CCC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H]12.
What is the InChIKey of methyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate?
The InChIKey is FXSFOZBGIIBZGO-FTLTYSRRSA-N. The full InChI is InChI=1S/C31H54O6Si/c1-11-21(3)30(34)36-27-17-20(2)16-23-13-12-22(4)26(29(23)27)15-14-24(32)18-25(19-28(33)35-8)37-38(9,10)31(5,6)7/h12-13,20-23,25-27,29H,11,14-19H2,1-10H3/t20-,21+,22+,23+,25-,26+,27+,29+/m1/s1.
What are the key properties of methyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate?
methyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate has a molecular weight of 550.85 g/mol, XLogP of 7.12, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate is sourced from PubChem (CID 11800806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).