methyl 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate

C22H38O5Si — CID 20668761

IUPACmethyl 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C
InChIInChI=1S/C22H38O5Si/c1-14-18(27-28(8,9)20(2,3)4)11-10-15-12-17(23)16(13-21(14,15)5)22(6,25)19(24)26-7/h12,14,16,18,25H,10-11,13H2,1-9H3/t14-,16-,18-,21+,22?/m0/s1
InChIKeyBXMPELQFKAXBFX-NPIBIIAASA-N
MW410.63 g/mol
LogP4.25
Rot. Bonds4

About methyl 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate

methyl 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate (PubChem CID 20668761) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is methyl 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
PubChem CID20668761
Molecular FormulaC22H38O5Si
Molecular Weight410.63 g/mol
Exact Mass410.25
IUPAC Namemethyl 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C
InChIInChI=1S/C22H38O5Si/c1-14-18(27-28(8,9)20(2,3)4)11-10-15-12-17(23)16(13-21(14,15)5)22(6,25)19(24)26-7/h12,14,16,18,25H,10-11,13H2,1-9H3/t14-,16-,18-,21+,22?/m0/s1
InChIKeyBXMPELQFKAXBFX-NPIBIIAASA-N
XLogP4.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate 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 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate?
The IUPAC name of methyl 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate (CID 20668761) is methyl 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate is COC(=O)C(C)(O)[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C.
What is the InChIKey of methyl 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate?
The InChIKey is BXMPELQFKAXBFX-NPIBIIAASA-N. The full InChI is InChI=1S/C22H38O5Si/c1-14-18(27-28(8,9)20(2,3)4)11-10-15-12-17(23)16(13-21(14,15)5)22(6,25)19(24)26-7/h12,14,16,18,25H,10-11,13H2,1-9H3/t14-,16-,18-,21+,22?/m0/s1.
What are the key properties of methyl 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate?
methyl 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate has a molecular weight of 410.63 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate is sourced from PubChem (CID 20668761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).