(3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol

C25H48O3Si2 — CID 24750020

IUPAC(3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol
SMILESCC[Si](CC)(CC)OCC1=CC=C2CC[C@@H]([C@@H](C)O[Si](CC)(CC)CC)[C@@]2(O)CC1
InChIInChI=1S/C25H48O3Si2/c1-8-29(9-2,10-3)27-20-22-14-15-23-16-17-24(25(23,26)19-18-22)21(7)28-30(11-4,12-5)13-6/h14-15,21,24,26H,8-13,16-20H2,1-7H3/t21-,24+,25-/m1/s1
InChIKeyDOJHCAMWNDLDRL-IEZKXTBUSA-N
MW452.83 g/mol
LogP7.21
Rot. Bonds12

About (3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol

(3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol (PubChem CID 24750020) has the molecular formula C25H48O3Si2 and a molecular weight of 452.83 g/mol. Its IUPAC name is (3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol.

Molecular Properties

Compound Name(3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol
PubChem CID24750020
Molecular FormulaC25H48O3Si2
Molecular Weight452.83 g/mol
Exact Mass452.31
IUPAC Name(3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol
SMILESCC[Si](CC)(CC)OCC1=CC=C2CC[C@@H]([C@@H](C)O[Si](CC)(CC)CC)[C@@]2(O)CC1
InChIInChI=1S/C25H48O3Si2/c1-8-29(9-2,10-3)27-20-22-14-15-23-16-17-24(25(23,26)19-18-22)21(7)28-30(11-4,12-5)13-6/h14-15,21,24,26H,8-13,16-20H2,1-7H3/t21-,24+,25-/m1/s1
InChIKeyDOJHCAMWNDLDRL-IEZKXTBUSA-N
XLogP7.21
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.83
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol
CID 44521476
(4S,6R,7S,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-[(1S)-1-hydroxyprop-2-enyl]-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
CID 134839128
(1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol
CID 134865611
(4S,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-[(1S)-1-hydroxyprop-2-enyl]-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
CID 135073920
(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
(3aR,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-ol
CID 138971034
(1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol
CID 166444494
(5S,8S,8aS)-8-methyl-8a-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-azulen-5-ol
CID 11266457
(1S,3R,3aR,5aR,8R)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol
CID 11270476
(8S,8aR)-8-methyl-8a-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-azulen-5-ol
CID 11369957
(1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol
CID 11396404
(5R,8S,8aS)-8-methyl-8a-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-azulen-5-ol
CID 11460680

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol?
The IUPAC name of (3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol (CID 24750020) is (3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol.
What is the SMILES notation for (3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol?
The canonical SMILES for (3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol is CC[Si](CC)(CC)OCC1=CC=C2CC[C@@H]([C@@H](C)O[Si](CC)(CC)CC)[C@@]2(O)CC1.
What is the InChIKey of (3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol?
The InChIKey is DOJHCAMWNDLDRL-IEZKXTBUSA-N. The full InChI is InChI=1S/C25H48O3Si2/c1-8-29(9-2,10-3)27-20-22-14-15-23-16-17-24(25(23,26)19-18-22)21(7)28-30(11-4,12-5)13-6/h14-15,21,24,26H,8-13,16-20H2,1-7H3/t21-,24+,25-/m1/s1.
What are the key properties of (3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol?
(3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol has a molecular weight of 452.83 g/mol, XLogP of 7.21, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol is sourced from PubChem (CID 24750020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).