(E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol

C22H36O2Si — CID 11035801

IUPAC(E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol
SMILESCC1=C2[C@@H]([C@@H](C(C)C)CC1)[C@H](/C(C)=C/CO)O[C@@H]2CC#C[Si](C)(C)C
InChIInChI=1S/C22H36O2Si/c1-15(2)18-11-10-16(3)20-19(9-8-14-25(5,6)7)24-22(21(18)20)17(4)12-13-23/h12,15,18-19,21-23H,9-11,13H2,1-7H3/b17-12+/t18-,19-,21-,22+/m1/s1
InChIKeyQZPAGOILOYPWJF-HCGCNUBFSA-N
MW360.61 g/mol
LogP4.96
Rot. Bonds4

About (E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol

(E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol (PubChem CID 11035801) has the molecular formula C22H36O2Si and a molecular weight of 360.61 g/mol. Its IUPAC name is (E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol
PubChem CID11035801
Molecular FormulaC22H36O2Si
Molecular Weight360.61 g/mol
Exact Mass360.25
IUPAC Name(E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol
SMILESCC1=C2[C@@H]([C@@H](C(C)C)CC1)[C@H](/C(C)=C/CO)O[C@@H]2CC#C[Si](C)(C)C
InChIInChI=1S/C22H36O2Si/c1-15(2)18-11-10-16(3)20-19(9-8-14-25(5,6)7)24-22(21(18)20)17(4)12-13-23/h12,15,18-19,21-23H,9-11,13H2,1-7H3/b17-12+/t18-,19-,21-,22+/m1/s1
InChIKeyQZPAGOILOYPWJF-HCGCNUBFSA-N
XLogP4.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.61
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol with MolForge

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Related Compounds

(E)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol
CID 10882926
(Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol
CID 11167422
(2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol
CID 46197729
(2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol
CID 59806062
(2S,6S,10S,11S)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol
CID 91177558
(2S,6S,7E,10S,11S)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol
CID 91866015
(Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol
CID 11208878
[(Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-enoxy]-tri(propan-2-yl)silane
CID 11785886
(E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol
CID 53386492
3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol
CID 102371774
(E)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol
CID 102371781

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol?
The IUPAC name of (E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol (CID 11035801) is (E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol.
What is the SMILES notation for (E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol?
The canonical SMILES for (E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol is CC1=C2[C@@H]([C@@H](C(C)C)CC1)[C@H](/C(C)=C/CO)O[C@@H]2CC#C[Si](C)(C)C.
What is the InChIKey of (E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol?
The InChIKey is QZPAGOILOYPWJF-HCGCNUBFSA-N. The full InChI is InChI=1S/C22H36O2Si/c1-15(2)18-11-10-16(3)20-19(9-8-14-25(5,6)7)24-22(21(18)20)17(4)12-13-23/h12,15,18-19,21-23H,9-11,13H2,1-7H3/b17-12+/t18-,19-,21-,22+/m1/s1.
What are the key properties of (E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol?
(E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol has a molecular weight of 360.61 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol is sourced from PubChem (CID 11035801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).