methyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate

C17H30O3Si — CID 11438324

IUPACmethyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@H]1CC=C(O[Si](C)(C)C(C)(C)C)[C@H]2CCC[C@H]12
InChIInChI=1S/C17H30O3Si/c1-17(2,3)21(5,6)20-15-11-10-14(16(18)19-4)12-8-7-9-13(12)15/h11-14H,7-10H2,1-6H3/t12-,13-,14-/m0/s1
InChIKeyWENXMCIJRWXBJM-IHRRRGAJSA-N
MW310.51 g/mol
LogP4.50
Rot. Bonds3

About methyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate

methyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate (PubChem CID 11438324) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is methyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
PubChem CID11438324
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Namemethyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@H]1CC=C(O[Si](C)(C)C(C)(C)C)[C@H]2CCC[C@H]12
InChIInChI=1S/C17H30O3Si/c1-17(2,3)21(5,6)20-15-11-10-14(16(18)19-4)12-8-7-9-13(12)15/h11-14H,7-10H2,1-6H3/t12-,13-,14-/m0/s1
InChIKeyWENXMCIJRWXBJM-IHRRRGAJSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate with MolForge

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Related Compounds

ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate
CID 10914730
methyl (3S)-3-[(1R)-4,4-dimethyl-1-prop-2-enyl-2-trimethylsilyloxycyclopent-2-en-1-yl]butanoate
CID 134844353
diethyl (3aR,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 176435361
Ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate
CID 53304458
methyl (3R)-3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]butanoate
CID 11405015
6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one
CID 14655756
ethyl (3aS,4R,5R)-5-methyl-7-trimethylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate
CID 16085750
methyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate
CID 57381368
methyl (1S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 101759253

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate (CID 11438324) is methyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate is COC(=O)[C@H]1CC=C(O[Si](C)(C)C(C)(C)C)[C@H]2CCC[C@H]12.
What is the InChIKey of methyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The InChIKey is WENXMCIJRWXBJM-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H30O3Si/c1-17(2,3)21(5,6)20-15-11-10-14(16(18)19-4)12-8-7-9-13(12)15/h11-14H,7-10H2,1-6H3/t12-,13-,14-/m0/s1.
What are the key properties of methyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
methyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate has a molecular weight of 310.51 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 11438324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).