(3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol

C17H32O2Si — CID 138971034

IUPAC(3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol
SMILESCC1=CC(O[Si](C)(C)C(C)(C)C)[C@@H]2CCCCC[C@]12O
InChIInChI=1S/C17H32O2Si/c1-13-12-15(19-20(5,6)16(2,3)4)14-10-8-7-9-11-17(13,14)18/h12,14-15,18H,7-11H2,1-6H3/t14-,15?,17-/m0/s1
InChIKeyYFSUNVXCNAIMPI-AYWPPYMVSA-N
MW296.53 g/mol
LogP4.65
Rot. Bonds2

About (3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol

(3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol (PubChem CID 138971034) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is (3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol.

Molecular Properties

Compound Name(3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol
PubChem CID138971034
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name(3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol
SMILESCC1=CC(O[Si](C)(C)C(C)(C)C)[C@@H]2CCCCC[C@]12O
InChIInChI=1S/C17H32O2Si/c1-13-12-15(19-20(5,6)16(2,3)4)14-10-8-7-9-11-17(13,14)18/h12,14-15,18H,7-11H2,1-6H3/t14-,15?,17-/m0/s1
InChIKeyYFSUNVXCNAIMPI-AYWPPYMVSA-N
XLogP4.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 54.65
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'}

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Related Compounds

(1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol
CID 22832514
(1R,7S,8S,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol
CID 101288369
2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol
CID 10880626
(3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol
CID 24750020
(1R,5S)-2-methyl-5-(2-triethylsilyloxypropan-2-yl)cyclohex-2-en-1-ol
CID 24755010
(1r,4Ar,6r,7r,8z,10s,11z,12as)-11-({[t-butyl-(dimethyl)silyl]oxy}methyl)-1,7-dimethyl-1,4,4a,5,6,7,10,12a-octahydrobenzo[10]annulene-6,7,10-triol
CID 129751485
(1r,4Ar,6s,7s,8z,10s,11z,12as)-11-(t-butyldimethylsilyloxymethyl)-1,7-dimethyl-1,4,4a,5,6,7,10,12a-octahydrobenzo[10]annulene-6,7,10-triol
CID 129757669
(1R,5S)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-1-prop-2-enylcyclohex-2-en-1-ol
CID 134865794
1-[Tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol
CID 138968651
(3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol
CID 138968865
(3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol
CID 138968866
(1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol
CID 138970729

Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol?
The IUPAC name of (3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol (CID 138971034) is (3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol.
What is the SMILES notation for (3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol?
The canonical SMILES for (3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol is CC1=CC(O[Si](C)(C)C(C)(C)C)[C@@H]2CCCCC[C@]12O.
What is the InChIKey of (3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol?
The InChIKey is YFSUNVXCNAIMPI-AYWPPYMVSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-13-12-15(19-20(5,6)16(2,3)4)14-10-8-7-9-11-17(13,14)18/h12,14-15,18H,7-11H2,1-6H3/t14-,15?,17-/m0/s1.
What are the key properties of (3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol?
(3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol has a molecular weight of 296.53 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol is sourced from PubChem (CID 138971034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).