(1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one

C24H42O3Si — CID 100914575

IUPAC(1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCCCCCC[C@]1(O)CC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C24H42O3Si/c1-23(2,3)28(4,5)27-15-11-9-7-6-8-10-14-24(26)17-20(25)21-18-12-13-19(16-18)22(21)24/h12-13,18-19,21-22,26H,6-11,14-17H2,1-5H3/t18-,19+,21+,22+,24-/m0/s1
InChIKeyNNPNPXGVHBCRQE-SIPPMDTESA-N
MW406.68 g/mol
LogP5.88
Rot. Bonds10

About (1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 100914575) has the molecular formula C24H42O3Si and a molecular weight of 406.68 g/mol. Its IUPAC name is (1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID100914575
Molecular FormulaC24H42O3Si
Molecular Weight406.68 g/mol
Exact Mass406.29
IUPAC Name(1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCCCCCC[C@]1(O)CC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C24H42O3Si/c1-23(2,3)28(4,5)27-15-11-9-7-6-8-10-14-24(26)17-20(25)21-18-12-13-19(16-18)22(21)24/h12-13,18-19,21-22,26H,6-11,14-17H2,1-5H3/t18-,19+,21+,22+,24-/m0/s1
InChIKeyNNPNPXGVHBCRQE-SIPPMDTESA-N
XLogP5.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 25112090
trans-(2R,3S)-2-[(1S,3aS,5S,6aR)-1-hydroxy-5-trimethylsilyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-3-prop-2-enylcyclopentan-1-one
CID 139064822
5-Hydroxy-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 279284
(1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10863661
(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70406799
(2R,3S,4R)-2-[(E)-4-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentyl]but-2-enyl]-3-ethenyl-4-methylcyclopentan-1-one
CID 173646386
(1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10783961
(1S,2R,4S,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10784901
(1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10860936
(1R,2R,5R,6R,7S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10968333
(1S,3aS,5E,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 11109695
(1S,2R,5S,6S,7R)-5-[tert-butyl(dimethyl)silyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11119432

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one (CID 100914575) is (1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one is CC(C)(C)[Si](C)(C)OCCCCCCCC[C@]1(O)CC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is NNPNPXGVHBCRQE-SIPPMDTESA-N. The full InChI is InChI=1S/C24H42O3Si/c1-23(2,3)28(4,5)27-15-11-9-7-6-8-10-14-24(26)17-20(25)21-18-12-13-19(16-18)22(21)24/h12-13,18-19,21-22,26H,6-11,14-17H2,1-5H3/t18-,19+,21+,22+,24-/m0/s1.
What are the key properties of (1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 406.68 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 100914575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).