(2R)-2-[(1R,3aR,8aR)-3a-(hydroxymethyl)-6-methyl-8a-trimethylsilyloxy-1,2,3,4,7,8-hexahydroazulen-1-yl]propan-1-ol

C18H34O3Si — CID 139037266

IUPAC(2R)-2-[(1R,3aR,8aR)-3a-(hydroxymethyl)-6-methyl-8a-trimethylsilyloxy-1,2,3,4,7,8-hexahydroazulen-1-yl]propan-1-ol
SMILESCC1=CC[C@@]2(CO)CC[C@H]([C@@H](C)CO)[C@]2(O[Si](C)(C)C)CC1
InChIInChI=1S/C18H34O3Si/c1-14-6-9-17(13-20)10-8-16(15(2)12-19)18(17,11-7-14)21-22(3,4)5/h6,15-16,19-20H,7-13H2,1-5H3/t15-,16+,17-,18+/m0/s1
InChIKeyQIPLTVIJVRVIRD-XWTMOSNGSA-N
MW326.55 g/mol
LogP3.72
Rot. Bonds5

About (2R)-2-[(1R,3aR,8aR)-3a-(hydroxymethyl)-6-methyl-8a-trimethylsilyloxy-1,2,3,4,7,8-hexahydroazulen-1-yl]propan-1-ol

(2R)-2-[(1R,3aR,8aR)-3a-(hydroxymethyl)-6-methyl-8a-trimethylsilyloxy-1,2,3,4,7,8-hexahydroazulen-1-yl]propan-1-ol (PubChem CID 139037266) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (2R)-2-[(1R,3aR,8aR)-3a-(hydroxymethyl)-6-methyl-8a-trimethylsilyloxy-1,2,3,4,7,8-hexahydroazulen-1-yl]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(1R,3aR,8aR)-3a-(hydroxymethyl)-6-methyl-8a-trimethylsilyloxy-1,2,3,4,7,8-hexahydroazulen-1-yl]propan-1-ol
PubChem CID139037266
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(2R)-2-[(1R,3aR,8aR)-3a-(hydroxymethyl)-6-methyl-8a-trimethylsilyloxy-1,2,3,4,7,8-hexahydroazulen-1-yl]propan-1-ol
SMILESCC1=CC[C@@]2(CO)CC[C@H]([C@@H](C)CO)[C@]2(O[Si](C)(C)C)CC1
InChIInChI=1S/C18H34O3Si/c1-14-6-9-17(13-20)10-8-16(15(2)12-19)18(17,11-7-14)21-22(3,4)5/h6,15-16,19-20H,7-13H2,1-5H3/t15-,16+,17-,18+/m0/s1
InChIKeyQIPLTVIJVRVIRD-XWTMOSNGSA-N
XLogP3.72
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 53.72
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,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
(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
(1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol
CID 58766321
4,10,11,11-Tetramethyl-2-triethylsilyloxytricyclo[5.3.1.01,5]undec-9-en-5-ol
CID 70986543
(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
(1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol
CID 142946636
(1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;methane;molecular hydrogen
CID 158497241
(1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol;methane
CID 158904950
(2R,4R,5S,7S)-4,10,11,11-tetramethyl-2-triethylsilyloxytricyclo[5.3.1.01,5]undec-9-en-5-ol
CID 10871828
(1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol
CID 11044996
(1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,5,8-trimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol
CID 11695996

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,3aR,8aR)-3a-(hydroxymethyl)-6-methyl-8a-trimethylsilyloxy-1,2,3,4,7,8-hexahydroazulen-1-yl]propan-1-ol?
The IUPAC name of (2R)-2-[(1R,3aR,8aR)-3a-(hydroxymethyl)-6-methyl-8a-trimethylsilyloxy-1,2,3,4,7,8-hexahydroazulen-1-yl]propan-1-ol (CID 139037266) is (2R)-2-[(1R,3aR,8aR)-3a-(hydroxymethyl)-6-methyl-8a-trimethylsilyloxy-1,2,3,4,7,8-hexahydroazulen-1-yl]propan-1-ol.
What is the SMILES notation for (2R)-2-[(1R,3aR,8aR)-3a-(hydroxymethyl)-6-methyl-8a-trimethylsilyloxy-1,2,3,4,7,8-hexahydroazulen-1-yl]propan-1-ol?
The canonical SMILES for (2R)-2-[(1R,3aR,8aR)-3a-(hydroxymethyl)-6-methyl-8a-trimethylsilyloxy-1,2,3,4,7,8-hexahydroazulen-1-yl]propan-1-ol is CC1=CC[C@@]2(CO)CC[C@H]([C@@H](C)CO)[C@]2(O[Si](C)(C)C)CC1.
What is the InChIKey of (2R)-2-[(1R,3aR,8aR)-3a-(hydroxymethyl)-6-methyl-8a-trimethylsilyloxy-1,2,3,4,7,8-hexahydroazulen-1-yl]propan-1-ol?
The InChIKey is QIPLTVIJVRVIRD-XWTMOSNGSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-14-6-9-17(13-20)10-8-16(15(2)12-19)18(17,11-7-14)21-22(3,4)5/h6,15-16,19-20H,7-13H2,1-5H3/t15-,16+,17-,18+/m0/s1.
What are the key properties of (2R)-2-[(1R,3aR,8aR)-3a-(hydroxymethyl)-6-methyl-8a-trimethylsilyloxy-1,2,3,4,7,8-hexahydroazulen-1-yl]propan-1-ol?
(2R)-2-[(1R,3aR,8aR)-3a-(hydroxymethyl)-6-methyl-8a-trimethylsilyloxy-1,2,3,4,7,8-hexahydroazulen-1-yl]propan-1-ol has a molecular weight of 326.55 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,3aR,8aR)-3a-(hydroxymethyl)-6-methyl-8a-trimethylsilyloxy-1,2,3,4,7,8-hexahydroazulen-1-yl]propan-1-ol is sourced from PubChem (CID 139037266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).