3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol

C29H54O4Si — CID 11827124

IUPAC3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol
SMILESC[C@@H]1CC=C2[C@@H](CCC[C@@]2(C)CCCO)[C@@]1(CCOC1CCCCO1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O4Si/c1-23-14-15-24-25(12-10-16-28(24,5)17-11-19-30)29(23,22-33-34(6,7)27(2,3)4)18-21-32-26-13-8-9-20-31-26/h15,23,25-26,30H,8-14,16-22H2,1-7H3/t23-,25-,26?,28+,29+/m1/s1
InChIKeyKEHGBXWUBSKOLB-TUMCGKKHSA-N
MW494.83 g/mol
LogP7.47
Rot. Bonds10

About 3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol

3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol (PubChem CID 11827124) has the molecular formula C29H54O4Si and a molecular weight of 494.83 g/mol. Its IUPAC name is 3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol
PubChem CID11827124
Molecular FormulaC29H54O4Si
Molecular Weight494.83 g/mol
Exact Mass494.38
IUPAC Name3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol
SMILESC[C@@H]1CC=C2[C@@H](CCC[C@@]2(C)CCCO)[C@@]1(CCOC1CCCCO1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O4Si/c1-23-14-15-24-25(12-10-16-28(24,5)17-11-19-30)29(23,22-33-34(6,7)27(2,3)4)18-21-32-26-13-8-9-20-31-26/h15,23,25-26,30H,8-14,16-22H2,1-7H3/t23-,25-,26?,28+,29+/m1/s1
InChIKeyKEHGBXWUBSKOLB-TUMCGKKHSA-N
XLogP7.47
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.83
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol with MolForge

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Related Compounds

[(1R,6S,7S)-1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol
CID 101792290
[1-[Tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol
CID 134835369
9-[Tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol
CID 91546789
[(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methanol
CID 10644949
[(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methoxy-tert-butyl-dimethylsilane
CID 10744497
[(1S,2S,4aS,5R)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methoxy-tert-butyl-dimethylsilane
CID 10918355
[(1S,2R,4aS,5R)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methoxy-tert-butyl-dimethylsilane
CID 11081892
3-[(1S,4aS,5R,6R)-1,5,6-trimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol
CID 11783463
[(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol
CID 11798448
1-[(1S,5S,6R,8aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)propan-1-ol
CID 16069520

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol?
The IUPAC name of 3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol (CID 11827124) is 3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol.
What is the SMILES notation for 3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol?
The canonical SMILES for 3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol is C[C@@H]1CC=C2[C@@H](CCC[C@@]2(C)CCCO)[C@@]1(CCOC1CCCCO1)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol?
The InChIKey is KEHGBXWUBSKOLB-TUMCGKKHSA-N. The full InChI is InChI=1S/C29H54O4Si/c1-23-14-15-24-25(12-10-16-28(24,5)17-11-19-30)29(23,22-33-34(6,7)27(2,3)4)18-21-32-26-13-8-9-20-31-26/h15,23,25-26,30H,8-14,16-22H2,1-7H3/t23-,25-,26?,28+,29+/m1/s1.
What are the key properties of 3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol?
3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol has a molecular weight of 494.83 g/mol, XLogP of 7.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol is sourced from PubChem (CID 11827124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).