methyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate

C28H54O5Si2 — CID 101169063

IUPACmethyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2[C@@H](O)[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2C=C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O5Si2/c1-17(2)35(18(3)4,19(5)6)33-26-20(7)25(29)24-22(26)15-14-21(23(24)27(30)31-11)16-32-34(12,13)28(8,9)10/h14-15,17-26,29H,16H2,1-13H3/t20-,21-,22-,23+,24+,25-,26+/m0/s1
InChIKeyIYCNADIHTZFVOU-NVDMUHRWSA-N
MW526.91 g/mol
LogP6.79
Rot. Bonds9

About methyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate

methyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate (PubChem CID 101169063) has the molecular formula C28H54O5Si2 and a molecular weight of 526.91 g/mol. Its IUPAC name is methyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
PubChem CID101169063
Molecular FormulaC28H54O5Si2
Molecular Weight526.91 g/mol
Exact Mass526.35
IUPAC Namemethyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2[C@@H](O)[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2C=C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O5Si2/c1-17(2)35(18(3)4,19(5)6)33-26-20(7)25(29)24-22(26)15-14-21(23(24)27(30)31-11)16-32-34(12,13)28(8,9)10/h14-15,17-26,29H,16H2,1-13H3/t20-,21-,22-,23+,24+,25-,26+/m0/s1
InChIKeyIYCNADIHTZFVOU-NVDMUHRWSA-N
XLogP6.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.91
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate with MolForge

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Related Compounds

(1R,2S,3S,3aS,6S,7R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,5-dimethyl-3-tri(propan-2-yl)silyloxy-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol
CID 11409672
(1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde
CID 102588850
methyl (1R,2S,3S,3aR,4R,5S,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-1-triethylsilyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
CID 101392100
methyl (6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-trihydroxyoxane-2-carboxylate
CID 59949901
tert-butyl-[[(1R,5R)-4,5-dimethylcyclopent-2-en-1-yl]methoxy]-dimethylsilane
CID 59483139
methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate
CID 11015241
(1S,2S,5S,6S,7R)-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol
CID 11255876
methyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate
CID 25053609
methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate
CID 122385039
cis-(3S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethylcyclopentan-1-ol
CID 59483083
(3R,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-phenylmethoxyoxan-3-ol
CID 58292429
dimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11069371

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate (CID 101169063) is methyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate is COC(=O)[C@H]1[C@@H]2[C@@H](O)[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2C=C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The InChIKey is IYCNADIHTZFVOU-NVDMUHRWSA-N. The full InChI is InChI=1S/C28H54O5Si2/c1-17(2)35(18(3)4,19(5)6)33-26-20(7)25(29)24-22(26)15-14-21(23(24)27(30)31-11)16-32-34(12,13)28(8,9)10/h14-15,17-26,29H,16H2,1-13H3/t20-,21-,22-,23+,24+,25-,26+/m0/s1.
What are the key properties of methyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
methyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate has a molecular weight of 526.91 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 101169063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).