ethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate

C24H46O6Si — CID 53247874

IUPACethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1O[C@@H](/C=C/CCC[C@H](C)O[Si](C)(C)C(C)(C)C)CC[C@@H]1OCOC
InChIInChI=1S/C24H46O6Si/c1-9-27-23(25)17-22-21(28-18-26-6)16-15-20(29-22)14-12-10-11-13-19(2)30-31(7,8)24(3,4)5/h12,14,19-22H,9-11,13,15-18H2,1-8H3/b14-12+/t19-,20-,21-,22+/m0/s1
InChIKeyJDZQYFKMJMJJCU-IDKITSOMSA-N
MW458.71 g/mol
LogP5.61
Rot. Bonds13

About ethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate

ethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate (PubChem CID 53247874) has the molecular formula C24H46O6Si and a molecular weight of 458.71 g/mol. Its IUPAC name is ethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate
PubChem CID53247874
Molecular FormulaC24H46O6Si
Molecular Weight458.71 g/mol
Exact Mass458.31
IUPAC Nameethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1O[C@@H](/C=C/CCC[C@H](C)O[Si](C)(C)C(C)(C)C)CC[C@@H]1OCOC
InChIInChI=1S/C24H46O6Si/c1-9-27-23(25)17-22-21(28-18-26-6)16-15-20(29-22)14-12-10-11-13-19(2)30-31(7,8)24(3,4)5/h12,14,19-22H,9-11,13,15-18H2,1-8H3/b14-12+/t19-,20-,21-,22+/m0/s1
InChIKeyJDZQYFKMJMJJCU-IDKITSOMSA-N
XLogP5.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze ethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate with MolForge

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Related Compounds

[6-[6-(tert-Butyldimethylsilanyloxy)hept-1-enyl]-3-(2-methoxyethoxymethoxy) tetrahydropyran-2-yl]-acetic acid
CID 46894825
[6-(6-Hydroxyhept-1-enyl)-3-(2-methoxyethoxymethoxy)tetrahydropyran-2-yl acetic acid
CID 46894826
14-(2-Methoxyethoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
CID 101520628
(4R,5S,6S)-6-[(Z,3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(methoxymethoxy)hept-1-enyl]-4-methoxy-5-(methoxymethoxy)oxan-2-one
CID 101889701
(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 135022646
(3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 135023110
[6-[6-(tert-Butyl-dimethyl-silanyloxy)-hept-1-enyl]-3-(2-methoxy-ethoxymethoxy)-tetrahydro-pyran-2-yl]-acetaldehyde
CID 145864152
(3aS,5R,9S,10E,11aS)-9-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-7H-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 165365157
(4R,6R)-4-methoxy-6-[(1S,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4-dienyl]oxan-2-one
CID 57558999
(4R,6R)-4-methoxy-6-[(2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4-dienyl]oxan-2-one
CID 57750870
ethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate
CID 70435737
(4R,6R)-4-methoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4-dienyl]oxan-2-one
CID 89201747

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate (CID 53247874) is ethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate is CCOC(=O)C[C@H]1O[C@@H](/C=C/CCC[C@H](C)O[Si](C)(C)C(C)(C)C)CC[C@@H]1OCOC.
What is the InChIKey of ethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate?
The InChIKey is JDZQYFKMJMJJCU-IDKITSOMSA-N. The full InChI is InChI=1S/C24H46O6Si/c1-9-27-23(25)17-22-21(28-18-26-6)16-15-20(29-22)14-12-10-11-13-19(2)30-31(7,8)24(3,4)5/h12,14,19-22H,9-11,13,15-18H2,1-8H3/b14-12+/t19-,20-,21-,22+/m0/s1.
What are the key properties of ethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate?
ethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate has a molecular weight of 458.71 g/mol, XLogP of 5.61, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3S,6R)-6-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(methoxymethoxy)oxan-2-yl]acetate is sourced from PubChem (CID 53247874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).