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

C56H100O6Si2 — CID 161488301

IUPAC6-[(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
SMILESCCCCC[C@H](/C=C/[C@@H]1[C@H]2CC(CCCCC(C)=O)=C[C@H]2C[C@H]1O)O[Si](C)(C)C(C)(C)C.CCCCC[C@H](/C=C/[C@H]1[C@@H]2CC(CCCCC(C)=O)=C[C@@H]2C[C@@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/2C28H50O3Si/c2*1-8-9-10-15-24(31-32(6,7)28(3,4)5)16-17-25-26-19-22(14-12-11-13-21(2)29)18-23(26)20-27(25)30/h2*16-18,23-27,30H,8-15,19-20H2,1-7H3/b2*17-16+/t23-,24+,25+,26-,27+;23-,24-,25+,26-,27+/m01/s1
InChIKeyWFGORHCMYQUSOZ-RFMIHBIPSA-N
MW925.58 g/mol
LogP15.21
Rot. Bonds26

About 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

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 (PubChem CID 161488301) has the molecular formula C56H100O6Si2 and a molecular weight of 925.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID161488301
Molecular FormulaC56H100O6Si2
Molecular Weight925.58 g/mol
Exact Mass924.71
IUPAC Name6-[(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
SMILESCCCCC[C@H](/C=C/[C@@H]1[C@H]2CC(CCCCC(C)=O)=C[C@H]2C[C@H]1O)O[Si](C)(C)C(C)(C)C.CCCCC[C@H](/C=C/[C@H]1[C@@H]2CC(CCCCC(C)=O)=C[C@@H]2C[C@@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/2C28H50O3Si/c2*1-8-9-10-15-24(31-32(6,7)28(3,4)5)16-17-25-26-19-22(14-12-11-13-21(2)29)18-23(26)20-27(25)30/h2*16-18,23-27,30H,8-15,19-20H2,1-7H3/b2*17-16+/t23-,24+,25+,26-,27+;23-,24-,25+,26-,27+/m01/s1
InChIKeyWFGORHCMYQUSOZ-RFMIHBIPSA-N
XLogP15.21
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.58
LogP ≤ 515.21
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(Z,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 70409446
5-[(5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 91502606
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759066
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 5282235
[(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,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
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 91366837
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one
CID 90984981
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90874261
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038948
(2R,3R,3aS,6aS)-5-[5-[di(propan-2-yl)amino]pentyl]-3-[(3R)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91268888
(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-(4-pyrrolidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90899704

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC[C@H](/C=C/[C@@H]1[C@H]2CC(CCCCC(C)=O)=C[C@H]2C[C@H]1O)O[Si](C)(C)C(C)(C)C.CCCCC[C@H](/C=C/[C@H]1[C@@H]2CC(CCCCC(C)=O)=C[C@@H]2C[C@@H]1O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WFGORHCMYQUSOZ-RFMIHBIPSA-N. The full InChI is InChI=1S/2C28H50O3Si/c2*1-8-9-10-15-24(31-32(6,7)28(3,4)5)16-17-25-26-19-22(14-12-11-13-21(2)29)18-23(26)20-27(25)30/h2*16-18,23-27,30H,8-15,19-20H2,1-7H3/b2*17-16+/t23-,24+,25+,26-,27+;23-,24-,25+,26-,27+/m01/s1.
What are the key properties of 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?
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 has a molecular weight of 925.58 g/mol, XLogP of 15.21, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161488301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).