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

C20H36O4Si — CID 15535398

IUPACmethyl (1S,2E,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C=O)[C@@H](C(C)C)/C=C\1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O4Si/c1-14(2)17-12-18(24-25(7,8)20(3,4)5)16(19(22)23-6)11-9-10-15(17)13-21/h12-17H,9-11H2,1-8H3/b18-12+/t15-,16-,17+/m0/s1
InChIKeyQNKXHDYPVXYNJG-ACZVDJGJSA-N
MW368.59 g/mol
LogP4.95
Rot. Bonds5

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

methyl (1S,2E,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate (PubChem CID 15535398) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is methyl (1S,2E,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2E,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate
PubChem CID15535398
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Namemethyl (1S,2E,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C=O)[C@@H](C(C)C)/C=C\1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O4Si/c1-14(2)17-12-18(24-25(7,8)20(3,4)5)16(19(22)23-6)11-9-10-15(17)13-21/h12-17H,9-11H2,1-8H3/b18-12+/t15-,16-,17+/m0/s1
InChIKeyQNKXHDYPVXYNJG-ACZVDJGJSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.95
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]oxycyclohex-2-en-1-yl]propanedioate
CID 134901574
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)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate
CID 15535399
Ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate
CID 53304458
(4R,9E,11S)-7-methoxy-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one
CID 71095201
Methyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadec-3-enoate
CID 72959280
methyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate
CID 90114822
methyl 2-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate
CID 90114823

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2E,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,2E,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate (CID 15535398) is methyl (1S,2E,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2E,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2E,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](C=O)[C@@H](C(C)C)/C=C\1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,2E,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate?
The InChIKey is QNKXHDYPVXYNJG-ACZVDJGJSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-14(2)17-12-18(24-25(7,8)20(3,4)5)16(19(22)23-6)11-9-10-15(17)13-21/h12-17H,9-11H2,1-8H3/b18-12+/t15-,16-,17+/m0/s1.
What are the key properties of methyl (1S,2E,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate?
methyl (1S,2E,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate has a molecular weight of 368.59 g/mol, XLogP of 4.95, 5 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)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate is sourced from PubChem (CID 15535398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).