(3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol

C19H36O2Si — CID 10782257

IUPAC(3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol
SMILESCC(C)(C)[Si](C)(C)OC/C=C/[C@H]1CC[C@H]2CCCCC[C@]21O
InChIInChI=1S/C19H36O2Si/c1-18(2,3)22(4,5)21-15-9-11-17-13-12-16-10-7-6-8-14-19(16,17)20/h9,11,16-17,20H,6-8,10,12-15H2,1-5H3/b11-9+/t16-,17+,19+/m1/s1
InChIKeyKVLYJWHUVBAOEQ-USZCMKDXSA-N
MW324.58 g/mol
LogP5.29
Rot. Bonds4

About (3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol

(3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol (PubChem CID 10782257) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is (3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol.

Molecular Properties

Compound Name(3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol
PubChem CID10782257
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name(3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol
SMILESCC(C)(C)[Si](C)(C)OC/C=C/[C@H]1CC[C@H]2CCCCC[C@]21O
InChIInChI=1S/C19H36O2Si/c1-18(2,3)22(4,5)21-15-9-11-17-13-12-16-10-7-6-8-14-19(16,17)20/h9,11,16-17,20H,6-8,10,12-15H2,1-5H3/b11-9+/t16-,17+,19+/m1/s1
InChIKeyKVLYJWHUVBAOEQ-USZCMKDXSA-N
XLogP5.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol with MolForge

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Related Compounds

(1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
CID 11034272
(1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
CID 53349037
(1S,3aR,4R,7S)-7-(2-hydroxypropan-2-yl)-1-methyl-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,7-tetrahydro-2H-azulen-1-ol
CID 102158595
(1R,3aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
CID 89981220
(3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
CID 10495201
trans-(1R,2S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-methylcyclopentan-1-ol
CID 10516234
(1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
CID 10612925
(1S,3aS,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol
CID 10661663
(3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol
CID 10759482
(3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
CID 10780292
cis-(1S,2S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-(2-methylpropyl)cyclopentan-1-ol
CID 10805101
(1R,3aR,4R,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
CID 157563098

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol?
The IUPAC name of (3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol (CID 10782257) is (3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol.
What is the SMILES notation for (3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol?
The canonical SMILES for (3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol is CC(C)(C)[Si](C)(C)OC/C=C/[C@H]1CC[C@H]2CCCCC[C@]21O.
What is the InChIKey of (3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol?
The InChIKey is KVLYJWHUVBAOEQ-USZCMKDXSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-18(2,3)22(4,5)21-15-9-11-17-13-12-16-10-7-6-8-14-19(16,17)20/h9,11,16-17,20H,6-8,10,12-15H2,1-5H3/b11-9+/t16-,17+,19+/m1/s1.
What are the key properties of (3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol?
(3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol has a molecular weight of 324.58 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,8aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol is sourced from PubChem (CID 10782257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).