(3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

C22H42O4Si — CID 134946554

IUPAC(3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC(OC)O[C@H]2C[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O4Si/c1-8-9-10-11-16(26-27(6,7)22(2,3)4)12-13-17-18-14-21(24-5)25-20(18)15-19(17)23/h12-13,16-21,23H,8-11,14-15H2,1-7H3/b13-12+/t16-,17+,18+,19+,20-,21?/m0/s1
InChIKeyJNYUQOLZOFNHAY-CIWMBHFESA-N
MW398.66 g/mol
LogP5.27
Rot. Bonds9

About (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

(3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (PubChem CID 134946554) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
PubChem CID134946554
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Name(3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC(OC)O[C@H]2C[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O4Si/c1-8-9-10-11-16(26-27(6,7)22(2,3)4)12-13-17-18-14-21(24-5)25-20(18)15-19(17)23/h12-13,16-21,23H,8-11,14-15H2,1-7H3/b13-12+/t16-,17+,18+,19+,20-,21?/m0/s1
InChIKeyJNYUQOLZOFNHAY-CIWMBHFESA-N
XLogP5.27
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol with MolForge

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Related Compounds

6-[(3aR,5S,6S,6aR)-6-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-2-one;6-[(3aS,5R,6R,6aS)-6-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-2-one
CID 161488301
2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde
CID 11210810
(2R,3aS,4R,5S,6aR)-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 11886792
(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70579303
[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol
CID 54218157
[(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 14123689
(3aS,4S,5R,6aS)-5-[butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 67820758
tert-butyl-(1-iodooct-1-en-3-yloxy)-dimethylsilane
CID 53400857
(Z)-7-[(1R,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 10507519
[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 19930964
methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate
CID 11005078
(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptanal
CID 10490533

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (CID 134946554) is (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is CCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC(OC)O[C@H]2C[C@H]1O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The InChIKey is JNYUQOLZOFNHAY-CIWMBHFESA-N. The full InChI is InChI=1S/C22H42O4Si/c1-8-9-10-11-16(26-27(6,7)22(2,3)4)12-13-17-18-14-21(24-5)25-20(18)15-19(17)23/h12-13,16-21,23H,8-11,14-15H2,1-7H3/b13-12+/t16-,17+,18+,19+,20-,21?/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
(3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol has a molecular weight of 398.66 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is sourced from PubChem (CID 134946554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).