[(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane

C38H72O4Si2 — CID 57285466

IUPAC[(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C1C[C@H]2[C@H](C[C@](O[Si](C)(C)C(C)(C)C)(C(C)(C)C)[C@H]2C=C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)C1OC1CCCCO1
InChIInChI=1S/C38H72O4Si2/c1-16-17-18-21-29(41-43(12,13)36(6,7)8)23-24-32-30-26-28(2)34(40-33-22-19-20-25-39-33)31(30)27-38(32,35(3,4)5)42-44(14,15)37(9,10)11/h23-24,29-34H,2,16-22,25-27H2,1,3-15H3/t29-,30-,31-,32-,33?,34?,38+/m0/s1
InChIKeyHVBMGXNBWHJVRK-GNRVWBRGSA-N
MW649.16 g/mol
LogP11.44
Rot. Bonds12

About [(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane

[(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 57285466) has the molecular formula C38H72O4Si2 and a molecular weight of 649.16 g/mol. Its IUPAC name is [(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID57285466
Molecular FormulaC38H72O4Si2
Molecular Weight649.16 g/mol
Exact Mass648.50
IUPAC Name[(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C1C[C@H]2[C@H](C[C@](O[Si](C)(C)C(C)(C)C)(C(C)(C)C)[C@H]2C=C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)C1OC1CCCCO1
InChIInChI=1S/C38H72O4Si2/c1-16-17-18-21-29(41-43(12,13)36(6,7)8)23-24-32-30-26-28(2)34(40-33-22-19-20-25-39-33)31(30)27-38(32,35(3,4)5)42-44(14,15)37(9,10)11/h23-24,29-34H,2,16-22,25-27H2,1,3-15H3/t29-,30-,31-,32-,33?,34?,38+/m0/s1
InChIKeyHVBMGXNBWHJVRK-GNRVWBRGSA-N
XLogP11.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.16
LogP ≤ 511.44
H-Bond Donors ≤ 50
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 [(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

tert-butyl-dimethyl-[(3S,9R,10R)-9-methyl-10-(oxan-2-yloxy)undec-1-en-3-yl]oxysilane
CID 44614682
(1R,3R,4R)-2-methylidene-4-(oxan-2-yloxy)-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol
CID 57290182
2-oct-1-en-3-yloxyoxane
CID 10727282
(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
[2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate
CID 172836774
tert-butyl-[(3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-2-(3-trimethylsilylprop-2-ynyl)cyclopentyl]oct-1-en-3-yl]oxy-dimethylsilane
CID 56616320
tert-butyl-(1-iodooct-1-en-3-yloxy)-dimethylsilane
CID 53400857
(3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol
CID 59958193
(3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57160708
(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 10322132
2-hept-1-en-3-yloxyoxane
CID 20796050
4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 70506808

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane (CID 57285466) is [(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane is C=C1C[C@H]2[C@H](C[C@](O[Si](C)(C)C(C)(C)C)(C(C)(C)C)[C@H]2C=C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)C1OC1CCCCO1.
What is the InChIKey of [(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is HVBMGXNBWHJVRK-GNRVWBRGSA-N. The full InChI is InChI=1S/C38H72O4Si2/c1-16-17-18-21-29(41-43(12,13)36(6,7)8)23-24-32-30-26-28(2)34(40-33-22-19-20-25-39-33)31(30)27-38(32,35(3,4)5)42-44(14,15)37(9,10)11/h23-24,29-34H,2,16-22,25-27H2,1,3-15H3/t29-,30-,31-,32-,33?,34?,38+/m0/s1.
What are the key properties of [(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
[(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 649.16 g/mol, XLogP of 11.44, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 57285466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).