2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid

C24H46O7Si — CID 46894825

IUPAC2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid
SMILESCOCCOCO[C@@H]1CC[C@@H](/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)O[C@@H]1CC(=O)O
InChIInChI=1S/C24H46O7Si/c1-19(31-32(6,7)24(2,3)4)11-9-8-10-12-20-13-14-21(22(30-20)17-23(25)26)29-18-28-16-15-27-5/h10,12,19-22H,8-9,11,13-18H2,1-7H3,(H,25,26)/b12-10+/t19-,20-,21-,22-/m1/s1
InChIKeyQRBVOXAXEYMEKA-BEEGJJNNSA-N
MW474.71 g/mol
LogP5.15
Rot. Bonds15

About 2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid

2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid (PubChem CID 46894825) has the molecular formula C24H46O7Si and a molecular weight of 474.71 g/mol. Its IUPAC name is 2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid
PubChem CID46894825
Molecular FormulaC24H46O7Si
Molecular Weight474.71 g/mol
Exact Mass474.30
IUPAC Name2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid
SMILESCOCCOCO[C@@H]1CC[C@@H](/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)O[C@@H]1CC(=O)O
InChIInChI=1S/C24H46O7Si/c1-19(31-32(6,7)24(2,3)4)11-9-8-10-12-20-13-14-21(22(30-20)17-23(25)26)29-18-28-16-15-27-5/h10,12,19-22H,8-9,11,13-18H2,1-7H3,(H,25,26)/b12-10+/t19-,20-,21-,22-/m1/s1
InChIKeyQRBVOXAXEYMEKA-BEEGJJNNSA-N
XLogP5.15
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.71
LogP ≤ 55.15
H-Bond Donors ≤ 51
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 2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid with MolForge

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Related Compounds

[6-(6-Hydroxyhept-1-enyl)-3-(2-methoxyethoxymethoxy)tetrahydropyran-2-yl acetic acid
CID 46894826
2-[(2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyloxan-2-yl]acetic acid
CID 46894837
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
[6-[6-(tert-Butyl-dimethyl-silanyloxy)-hept-1-enyl]-3-(2-methoxy-ethoxymethoxy)-tetrahydro-pyran-2-yl]-acetaldehyde
CID 145864152
tert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 10507049
tert-butyl 2-[(4R,5R)-5-[(E,3S)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 10530874
(Z)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid
CID 10622465
(E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid
CID 10670224
2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid
CID 25224268
(1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
CID 25224269
(1R,5R,9E,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
CID 44205014

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid (CID 46894825) is 2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid is COCCOCO[C@@H]1CC[C@@H](/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)O[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid?
The InChIKey is QRBVOXAXEYMEKA-BEEGJJNNSA-N. The full InChI is InChI=1S/C24H46O7Si/c1-19(31-32(6,7)24(2,3)4)11-9-8-10-12-20-13-14-21(22(30-20)17-23(25)26)29-18-28-16-15-27-5/h10,12,19-22H,8-9,11,13-18H2,1-7H3,(H,25,26)/b12-10+/t19-,20-,21-,22-/m1/s1.
What are the key properties of 2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid?
2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid has a molecular weight of 474.71 g/mol, XLogP of 5.15, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,6S)-6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid is sourced from PubChem (CID 46894825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).