methyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate

C21H38O4Si — CID 15535399

IUPACmethyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C=O)[C@@H](C(C)(C)C)/C=C\1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O4Si/c1-20(2,3)17-13-18(25-26(8,9)21(4,5)6)16(19(23)24-7)12-10-11-15(17)14-22/h13-17H,10-12H2,1-9H3/b18-13+/t15-,16-,17-/m0/s1
InChIKeySZIYBSJFPOSNPD-OXYCGWCVSA-N
MW382.62 g/mol
LogP5.34
Rot. Bonds4

About methyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate

methyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate (PubChem CID 15535399) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is methyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate
PubChem CID15535399
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Namemethyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C=O)[C@@H](C(C)(C)C)/C=C\1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O4Si/c1-20(2,3)17-13-18(25-26(8,9)21(4,5)6)16(19(23)24-7)12-10-11-15(17)14-22/h13-17H,10-12H2,1-9H3/b18-13+/t15-,16-,17-/m0/s1
InChIKeySZIYBSJFPOSNPD-OXYCGWCVSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,2E,4S,5S)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate
CID 11408066
methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate
CID 15535396
methyl (Z)-10-[tert-butyl(dimethyl)silyl]oxy-3-oxo-6-propan-2-yldec-7-enoate
CID 134833524
Dimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate
CID 135028470
Diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-(2-methylprop-2-enyl)propanedioate
CID 176435360
methyl (1S,2E,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate
CID 15535398
(2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid
CID 56994477
(Z,2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(E,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid
CID 70527030
methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate
CID 90115123
methyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate
CID 123885196
methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate
CID 173538261
ethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate
CID 11131886

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate (CID 15535399) is methyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](C=O)[C@@H](C(C)(C)C)/C=C\1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate?
The InChIKey is SZIYBSJFPOSNPD-OXYCGWCVSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-20(2,3)17-13-18(25-26(8,9)21(4,5)6)16(19(23)24-7)12-10-11-15(17)14-22/h13-17H,10-12H2,1-9H3/b18-13+/t15-,16-,17-/m0/s1.
What are the key properties of methyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate?
methyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate has a molecular weight of 382.62 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate is sourced from PubChem (CID 15535399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).