(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

C24H44O3Si — CID 102158595

IUPAC(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
SMILESCC(C)[Si](OC[C@@H]1C=C[C@H](C(C)(C)O)C=C2[C@@H]1CC[C@]2(C)O)(C(C)C)C(C)C
InChIInChI=1S/C24H44O3Si/c1-16(2)28(17(3)4,18(5)6)27-15-19-10-11-20(23(7,8)25)14-22-21(19)12-13-24(22,9)26/h10-11,14,16-21,25-26H,12-13,15H2,1-9H3/t19-,20-,21+,24-/m0/s1
InChIKeyYMTOTNOVIWNHJU-JCUDRXCFSA-N
MW408.70 g/mol
LogP5.84
Rot. Bonds7

About (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

(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 (PubChem CID 102158595) has the molecular formula C24H44O3Si and a molecular weight of 408.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102158595
Molecular FormulaC24H44O3Si
Molecular Weight408.70 g/mol
Exact Mass408.31
IUPAC Name(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
SMILESCC(C)[Si](OC[C@@H]1C=C[C@H](C(C)(C)O)C=C2[C@@H]1CC[C@]2(C)O)(C(C)C)C(C)C
InChIInChI=1S/C24H44O3Si/c1-16(2)28(17(3)4,18(5)6)27-15-19-10-11-20(23(7,8)25)14-22-21(19)12-13-24(22,9)26/h10-11,14,16-21,25-26H,12-13,15H2,1-9H3/t19-,20-,21+,24-/m0/s1
InChIKeyYMTOTNOVIWNHJU-JCUDRXCFSA-N
XLogP5.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.70
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(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,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol
CID 166444494
(1E)-1-[5-(2-hydroxypropan-2-yl)-2-methyl-2-trimethylsilyloxycyclopentyl]-3-methylpenta-1,4-dien-3-ol
CID 9927372
1-[5-(2-Hydroxypropan-2-yl)-2-methyl-2-trimethylsilyloxycyclopentyl]-3-methylpenta-1,4-dien-3-ol
CID 54035071
(1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol
CID 70407581
(1S,3aS,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol
CID 10661663
(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
(5S,8S,8aS)-8-methyl-8a-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-azulen-5-ol
CID 11266457
(8S,8aR)-8-methyl-8a-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-azulen-5-ol
CID 11369957
(5R,8S,8aS)-8-methyl-8a-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-azulen-5-ol
CID 11460680
(1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol
CID 11796906
(1R,4R,5R,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(2-methylprop-2-enyl)bicyclo[2.2.1]hept-2-en-7-ol
CID 71476229

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[Si](OC[C@@H]1C=C[C@H](C(C)(C)O)C=C2[C@@H]1CC[C@]2(C)O)(C(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is YMTOTNOVIWNHJU-JCUDRXCFSA-N. The full InChI is InChI=1S/C24H44O3Si/c1-16(2)28(17(3)4,18(5)6)27-15-19-10-11-20(23(7,8)25)14-22-21(19)12-13-24(22,9)26/h10-11,14,16-21,25-26H,12-13,15H2,1-9H3/t19-,20-,21+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.70 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102158595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).