[(2S,3R)-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]-3-methyloxiran-2-yl]methanol

C22H36O3Si — CID 102371775

IUPAC[(2S,3R)-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]-3-methyloxiran-2-yl]methanol
SMILESCC1=CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H](CC#C[Si](C)(C)C)O[C@H]2[C@@]1(C)O[C@H]1CO
InChIInChI=1S/C22H36O3Si/c1-14(2)16-11-10-15(3)19-17(9-8-12-26(5,6)7)24-21(20(16)19)22(4)18(13-23)25-22/h10,14,16-21,23H,9,11,13H2,1-7H3/t16-,17-,18+,19-,20-,21-,22+/m1/s1
InChIKeyXFWANOKOUJAHFP-FFFWSKEGSA-N
MW376.61 g/mol
LogP4.03
Rot. Bonds4

About [(2S,3R)-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]-3-methyloxiran-2-yl]methanol

[(2S,3R)-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]-3-methyloxiran-2-yl]methanol (PubChem CID 102371775) has the molecular formula C22H36O3Si and a molecular weight of 376.61 g/mol. Its IUPAC name is [(2S,3R)-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]-3-methyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R)-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]-3-methyloxiran-2-yl]methanol
PubChem CID102371775
Molecular FormulaC22H36O3Si
Molecular Weight376.61 g/mol
Exact Mass376.24
IUPAC Name[(2S,3R)-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]-3-methyloxiran-2-yl]methanol
SMILESCC1=CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H](CC#C[Si](C)(C)C)O[C@H]2[C@@]1(C)O[C@H]1CO
InChIInChI=1S/C22H36O3Si/c1-14(2)16-11-10-15(3)19-17(9-8-12-26(5,6)7)24-21(20(16)19)22(4)18(13-23)25-22/h10,14,16-21,23H,9,11,13H2,1-7H3/t16-,17-,18+,19-,20-,21-,22+/m1/s1
InChIKeyXFWANOKOUJAHFP-FFFWSKEGSA-N
XLogP4.03
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S,3R)-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]-3-methyloxiran-2-yl]methanol with MolForge

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Related Compounds

(1R,2S,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol
CID 163042012
(1R,2S,5E,9E,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol
CID 163187687
[(3S,4R)-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]-3-acetyloxy-4-hydroxypentyl] acetate
CID 11421979
2-[(2R,3R)-3-[(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]-3-methyloxiran-2-yl]ethanol
CID 134942754
2-[(2R,3R)-3-[(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]-3-methyloxiran-2-yl]ethyl acetate
CID 11191825
2-[(2S,3S)-3-[(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]-3-methyloxiran-2-yl]ethanol
CID 11278592
2-[(2R,3R)-3-[(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]-3-methyloxiran-2-yl]ethanol
CID 11324616
(1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol
CID 11328427
(3R)-3-[(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]butane-1,3-diol
CID 15226268
(1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol
CID 72701081
(3S,4R)-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]pentane-1,3,4-triol
CID 101248089
[(3S,4S)-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]-3-acetyloxy-4-hydroxypentyl] acetate
CID 101248716

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-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]-3-methyloxiran-2-yl]methanol?
The IUPAC name of [(2S,3R)-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]-3-methyloxiran-2-yl]methanol (CID 102371775) is [(2S,3R)-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]-3-methyloxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3R)-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]-3-methyloxiran-2-yl]methanol?
The canonical SMILES for [(2S,3R)-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]-3-methyloxiran-2-yl]methanol is CC1=CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H](CC#C[Si](C)(C)C)O[C@H]2[C@@]1(C)O[C@H]1CO.
What is the InChIKey of [(2S,3R)-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]-3-methyloxiran-2-yl]methanol?
The InChIKey is XFWANOKOUJAHFP-FFFWSKEGSA-N. The full InChI is InChI=1S/C22H36O3Si/c1-14(2)16-11-10-15(3)19-17(9-8-12-26(5,6)7)24-21(20(16)19)22(4)18(13-23)25-22/h10,14,16-21,23H,9,11,13H2,1-7H3/t16-,17-,18+,19-,20-,21-,22+/m1/s1.
What are the key properties of [(2S,3R)-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]-3-methyloxiran-2-yl]methanol?
[(2S,3R)-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]-3-methyloxiran-2-yl]methanol has a molecular weight of 376.61 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-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]-3-methyloxiran-2-yl]methanol is sourced from PubChem (CID 102371775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).