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

C29H50O4Si — CID 134942754

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]ethanol
SMILESC#CC[C@H]1O[C@@H]([C@]2(C)O[C@@H]2CCO)[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/C29H50O4Si/c1-11-12-24-26-21(8)13-14-23(27(26)28(32-24)29(10)25(33-29)15-16-30)22(9)17-31-34(18(2)3,19(4)5)20(6)7/h1,13,18-20,22-28,30H,12,14-17H2,2-10H3/t22-,23-,24-,25-,26-,27-,28-,29-/m1/s1
InChIKeyZHJFDSNUWJSXET-UBYQUXONSA-N
MW490.80 g/mol
LogP6.34
Rot. Bonds11

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]ethanol

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 (PubChem CID 134942754) has the molecular formula C29H50O4Si and a molecular weight of 490.80 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]ethanol.

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]ethanol
PubChem CID134942754
Molecular FormulaC29H50O4Si
Molecular Weight490.80 g/mol
Exact Mass490.35
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]ethanol
SMILESC#CC[C@H]1O[C@@H]([C@]2(C)O[C@@H]2CCO)[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/C29H50O4Si/c1-11-12-24-26-21(8)13-14-23(27(26)28(32-24)29(10)25(33-29)15-16-30)22(9)17-31-34(18(2)3,19(4)5)20(6)7/h1,13,18-20,22-28,30H,12,14-17H2,2-10H3/t22-,23-,24-,25-,26-,27-,28-,29-/m1/s1
InChIKeyZHJFDSNUWJSXET-UBYQUXONSA-N
XLogP6.34
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.80
LogP ≤ 56.34
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
[(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]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
(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
(3S)-3-[(1S,3S,3aS,7S,7aS)-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 101933210
(1R,2R,3R,7R,8R,10S,11S,14R)-6,10,14-trimethyl-3-propan-2-yl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,11-diol
CID 102147841
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

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]ethanol?
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]ethanol (CID 134942754) 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]ethanol.
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]ethanol?
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]ethanol is C#CC[C@H]1O[C@@H]([C@]2(C)O[C@@H]2CCO)[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]ethanol?
The InChIKey is ZHJFDSNUWJSXET-UBYQUXONSA-N. The full InChI is InChI=1S/C29H50O4Si/c1-11-12-24-26-21(8)13-14-23(27(26)28(32-24)29(10)25(33-29)15-16-30)22(9)17-31-34(18(2)3,19(4)5)20(6)7/h1,13,18-20,22-28,30H,12,14-17H2,2-10H3/t22-,23-,24-,25-,26-,27-,28-,29-/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]ethanol?
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 has a molecular weight of 490.80 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 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]ethanol is sourced from PubChem (CID 134942754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).