(E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol

C30H52O4Si — CID 58025211

IUPAC(E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol
SMILESCC#CC(C)(C)C(C)[C@H](O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)OCC(C)(C)CO3
InChIInChI=1S/C30H52O4Si/c1-12-15-29(8,9)21(2)25(31)14-13-23-24-18-30(32-19-28(6,7)20-33-30)17-22(24)16-26(23)34-35(10,11)27(3,4)5/h13-14,21-26,31H,16-20H2,1-11H3/b14-13+/t21?,22-,23-,24+,25-,26-/m1/s1
InChIKeyMRNQRJNNTPOUDB-LFXBUIMJSA-N
MW504.83 g/mol
LogP6.79
Rot. Bonds6

About (E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol

(E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol (PubChem CID 58025211) has the molecular formula C30H52O4Si and a molecular weight of 504.83 g/mol. Its IUPAC name is (E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol.

Molecular Properties

Compound Name(E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol
PubChem CID58025211
Molecular FormulaC30H52O4Si
Molecular Weight504.83 g/mol
Exact Mass504.36
IUPAC Name(E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol
SMILESCC#CC(C)(C)C(C)[C@H](O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)OCC(C)(C)CO3
InChIInChI=1S/C30H52O4Si/c1-12-15-29(8,9)21(2)25(31)14-13-23-24-18-30(32-19-28(6,7)20-33-30)17-22(24)16-26(23)34-35(10,11)27(3,4)5/h13-14,21-26,31H,16-20H2,1-11H3/b14-13+/t21?,22-,23-,24+,25-,26-/m1/s1
InChIKeyMRNQRJNNTPOUDB-LFXBUIMJSA-N
XLogP6.79
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.83
LogP ≤ 56.79
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol?
The IUPAC name of (E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol (CID 58025211) is (E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol.
What is the SMILES notation for (E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol?
The canonical SMILES for (E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol is CC#CC(C)(C)C(C)[C@H](O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)OCC(C)(C)CO3.
What is the InChIKey of (E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol?
The InChIKey is MRNQRJNNTPOUDB-LFXBUIMJSA-N. The full InChI is InChI=1S/C30H52O4Si/c1-12-15-29(8,9)21(2)25(31)14-13-23-24-18-30(32-19-28(6,7)20-33-30)17-22(24)16-26(23)34-35(10,11)27(3,4)5/h13-14,21-26,31H,16-20H2,1-11H3/b14-13+/t21?,22-,23-,24+,25-,26-/m1/s1.
What are the key properties of (E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol?
(E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol has a molecular weight of 504.83 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol is sourced from PubChem (CID 58025211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).