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

C32H64O5Si3 — CID 101392100

IUPACmethyl (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
SMILESCC[Si](CC)(CC)O[C@H]1[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@@H]1C=C(C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C(=O)OC
InChIInChI=1S/C32H64O5Si3/c1-17-40(18-2,19-3)37-28-23(5)29(36-39(15,16)32(9,10)11)26-24(28)20-22(4)25(27(26)30(33)34-12)21-35-38(13,14)31(6,7)8/h20,23-29H,17-19,21H2,1-16H3/t23-,24-,25+,26+,27+,28-,29+/m0/s1
InChIKeyRIIZPUPBUFVBCQ-RLHKHABASA-N
MW613.12 g/mol
LogP9.04
Rot. Bonds11

About 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

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 (PubChem CID 101392100) has the molecular formula C32H64O5Si3 and a molecular weight of 613.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID101392100
Molecular FormulaC32H64O5Si3
Molecular Weight613.12 g/mol
Exact Mass612.41
IUPAC Namemethyl (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
SMILESCC[Si](CC)(CC)O[C@H]1[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@@H]1C=C(C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C(=O)OC
InChIInChI=1S/C32H64O5Si3/c1-17-40(18-2,19-3)37-28-23(5)29(36-39(15,16)32(9,10)11)26-24(28)20-22(4)25(27(26)30(33)34-12)21-35-38(13,14)31(6,7)8/h20,23-29H,17-19,21H2,1-16H3/t23-,24-,25+,26+,27+,28-,29+/m0/s1
InChIKeyRIIZPUPBUFVBCQ-RLHKHABASA-N
XLogP9.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.12
LogP ≤ 59.04
H-Bond Donors ≤ 50
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 (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 with MolForge

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Related Compounds

ethyl (1S,3aS,4S,5R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 102207175
methyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate
CID 11238361
(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
methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate
CID 11015241
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
methyl (1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentane-1-carboxylate
CID 101092609
(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 (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate
CID 42597492
(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-5-triethylsilyloxyoxane-3,4-diol
CID 71607179
methyl 3-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxo-4H-imidazole-5-carboxylate
CID 67841750
ethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate
CID 134831499
ethyl (1S,2R,4R,7S,8R,9R,10S,11R,12R,13S,16R,17R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate
CID 135034707

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[Si](CC)(CC)O[C@H]1[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@@H]1C=C(C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C(=O)OC.
What is the InChIKey of 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?
The InChIKey is RIIZPUPBUFVBCQ-RLHKHABASA-N. The full InChI is InChI=1S/C32H64O5Si3/c1-17-40(18-2,19-3)37-28-23(5)29(36-39(15,16)32(9,10)11)26-24(28)20-22(4)25(27(26)30(33)34-12)21-35-38(13,14)31(6,7)8/h20,23-29H,17-19,21H2,1-16H3/t23-,24-,25+,26+,27+,28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 613.12 g/mol, XLogP of 9.04, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101392100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).