methyl (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate

C21H42O5Si2 — CID 67990947

IUPACmethyl (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1[C@H](CC(C)(C)[Si](C)(C)O)C[C@@](O)(C(=O)OC)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O5Si2/c1-15-16(12-20(5,6)27(8,9)24)13-21(23,18(22)25-7)14-17(15)26-28(10,11)19(2,3)4/h16-17,23-24H,1,12-14H2,2-11H3/t16-,17-,21+/m1/s1
InChIKeyGCXXZCIYMOBPPI-LZJOCLMNSA-N
MW430.73 g/mol
LogP4.61
Rot. Bonds6

About methyl (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate

methyl (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate (PubChem CID 67990947) has the molecular formula C21H42O5Si2 and a molecular weight of 430.73 g/mol. Its IUPAC name is methyl (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate
PubChem CID67990947
Molecular FormulaC21H42O5Si2
Molecular Weight430.73 g/mol
Exact Mass430.26
IUPAC Namemethyl (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1[C@H](CC(C)(C)[Si](C)(C)O)C[C@@](O)(C(=O)OC)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O5Si2/c1-15-16(12-20(5,6)27(8,9)24)13-21(23,18(22)25-7)14-17(15)26-28(10,11)19(2,3)4/h16-17,23-24H,1,12-14H2,2-11H3/t16-,17-,21+/m1/s1
InChIKeyGCXXZCIYMOBPPI-LZJOCLMNSA-N
XLogP4.61
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.73
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate (CID 67990947) is methyl (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate is C=C1[C@H](CC(C)(C)[Si](C)(C)O)C[C@@](O)(C(=O)OC)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is GCXXZCIYMOBPPI-LZJOCLMNSA-N. The full InChI is InChI=1S/C21H42O5Si2/c1-15-16(12-20(5,6)27(8,9)24)13-21(23,18(22)25-7)14-17(15)26-28(10,11)19(2,3)4/h16-17,23-24H,1,12-14H2,2-11H3/t16-,17-,21+/m1/s1.
What are the key properties of methyl (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate?
methyl (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 430.73 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 67990947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).