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

C31H52O5Si — CID 11191825

IUPAC2-[(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
SMILESC#CC[C@H]1O[C@@H]([C@]2(C)O[C@@H]2CCOC(C)=O)[C@@H]2[C@@H]([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CC=C(C)[C@@H]21
InChIInChI=1S/C31H52O5Si/c1-12-13-26-28-22(8)14-15-25(23(9)18-34-37(19(2)3,20(4)5)21(6)7)29(28)30(35-26)31(11)27(36-31)16-17-33-24(10)32/h1,14,19-21,23,25-30H,13,15-18H2,2-11H3/t23-,25-,26-,27-,28-,29-,30-,31-/m1/s1
InChIKeyJLVBZBKDVNLFAL-VLSDIJBESA-N
MW532.84 g/mol
LogP6.91
Rot. Bonds12

About 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

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 (PubChem CID 11191825) has the molecular formula C31H52O5Si and a molecular weight of 532.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID11191825
Molecular FormulaC31H52O5Si
Molecular Weight532.84 g/mol
Exact Mass532.36
IUPAC Name2-[(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
SMILESC#CC[C@H]1O[C@@H]([C@]2(C)O[C@@H]2CCOC(C)=O)[C@@H]2[C@@H]([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CC=C(C)[C@@H]21
InChIInChI=1S/C31H52O5Si/c1-12-13-26-28-22(8)14-15-25(23(9)18-34-37(19(2)3,20(4)5)21(6)7)29(28)30(35-26)31(11)27(36-31)16-17-33-24(10)32/h1,14,19-21,23,25-30H,13,15-18H2,2-11H3/t23-,25-,26-,27-,28-,29-,30-,31-/m1/s1
InChIKeyJLVBZBKDVNLFAL-VLSDIJBESA-N
XLogP6.91
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.84
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC[C@H]1O[C@@H]([C@]2(C)O[C@@H]2CCOC(C)=O)[C@@H]2[C@@H]([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CC=C(C)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is JLVBZBKDVNLFAL-VLSDIJBESA-N. The full InChI is InChI=1S/C31H52O5Si/c1-12-13-26-28-22(8)14-15-25(23(9)18-34-37(19(2)3,20(4)5)21(6)7)29(28)30(35-26)31(11)27(36-31)16-17-33-24(10)32/h1,14,19-21,23,25-30H,13,15-18H2,2-11H3/t23-,25-,26-,27-,28-,29-,30-,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 532.84 g/mol, XLogP of 6.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11191825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).