methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate

C26H48O7Si — CID 70604318

IUPACmethyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate
SMILESCCOC(C)OCCCCCCC=C[C@@H]1C(C(=O)OC)=C(O[Si](C)(C)C)C[C@H]1OC(C)OCC
InChIInChI=1S/C26H48O7Si/c1-9-29-20(3)31-18-16-14-12-11-13-15-17-22-23(32-21(4)30-10-2)19-24(33-34(6,7)8)25(22)26(27)28-5/h15,17,20-23H,9-14,16,18-19H2,1-8H3/t20?,21?,22-,23+/m0/s1
InChIKeyBKXDXYHQHKCFTB-ZSTXGWIISA-N
MW500.75 g/mol
LogP5.96
Rot. Bonds18

About methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate

methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate (PubChem CID 70604318) has the molecular formula C26H48O7Si and a molecular weight of 500.75 g/mol. Its IUPAC name is methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate
PubChem CID70604318
Molecular FormulaC26H48O7Si
Molecular Weight500.75 g/mol
Exact Mass500.32
IUPAC Namemethyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate
SMILESCCOC(C)OCCCCCCC=C[C@@H]1C(C(=O)OC)=C(O[Si](C)(C)C)C[C@H]1OC(C)OCC
InChIInChI=1S/C26H48O7Si/c1-9-29-20(3)31-18-16-14-12-11-13-15-17-22-23(32-21(4)30-10-2)19-24(33-34(6,7)8)25(22)26(27)28-5/h15,17,20-23H,9-14,16,18-19H2,1-8H3/t20?,21?,22-,23+/m0/s1
InChIKeyBKXDXYHQHKCFTB-ZSTXGWIISA-N
XLogP5.96
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.75
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one
CID 134980371
ethyl (2Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate
CID 138978683
ethyl (2R,3R)-2-methoxy-5-methyl-3-(7-triethylsilyloxyheptyl)-2,3-dihydrofuran-4-carboxylate
CID 14332131
ethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate
CID 71584367
(3E,5R)-5-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one
CID 99771907
(3E,5S)-5-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one
CID 99771908
(3Z,5R)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one
CID 99772030
(3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one
CID 99772031
(3Z,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-(2,2-dimethoxyethyl)-4-methylpent-4-enylidene]-5-prop-2-enyloxolan-2-one
CID 101579799
methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate
CID 102362221
(3E)-5-((2S,5E)-2,6-Dimethyl-7-{[2-(trimethylsilyl)ethoxy]methoxy}-5-heptenyl)-3-[1-(trimethylstannyl)ethylidene]dihydro-2(3H)-furanone
CID 117070167
(3Z)-5-((2R,5E)-2,6-dimethyl-7-{[2-(trimethylsilyl)ethoxy]methoxy}-5-heptenyl)-3-[1-(trimethylstannyl)ethylidene]dihydro-2(3H)-furanone
CID 117070258

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate?
The IUPAC name of methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate (CID 70604318) is methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate.
What is the SMILES notation for methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate?
The canonical SMILES for methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate is CCOC(C)OCCCCCCC=C[C@@H]1C(C(=O)OC)=C(O[Si](C)(C)C)C[C@H]1OC(C)OCC.
What is the InChIKey of methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate?
The InChIKey is BKXDXYHQHKCFTB-ZSTXGWIISA-N. The full InChI is InChI=1S/C26H48O7Si/c1-9-29-20(3)31-18-16-14-12-11-13-15-17-22-23(32-21(4)30-10-2)19-24(33-34(6,7)8)25(22)26(27)28-5/h15,17,20-23H,9-14,16,18-19H2,1-8H3/t20?,21?,22-,23+/m0/s1.
What are the key properties of methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate?
methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate has a molecular weight of 500.75 g/mol, XLogP of 5.96, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate is sourced from PubChem (CID 70604318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).