4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid

C30H46O5Si2 — CID 90215685

IUPAC4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
SMILESCC#CCC(C)[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)C[C@@H]2Oc3c(CCCC(=O)O)cccc3[C@@H]21)O[Si](C)(C)C
InChIInChI=1S/C30H46O5Si2/c1-9-10-13-21(2)25(34-36(3,4)5)19-18-23-26(35-37(6,7)8)20-27-29(23)24-16-11-14-22(30(24)33-27)15-12-17-28(31)32/h11,14,16,18-19,21,23,25-27,29H,12-13,15,17,20H2,1-8H3,(H,31,32)/b19-18+/t21?,23-,25+,26?,27-,29-/m0/s1
InChIKeyFYMLMXKOBPNUQG-NJTLEZRUSA-N
MW542.87 g/mol
LogP7.00
Rot. Bonds12

About 4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid

4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid (PubChem CID 90215685) has the molecular formula C30H46O5Si2 and a molecular weight of 542.87 g/mol. Its IUPAC name is 4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
PubChem CID90215685
Molecular FormulaC30H46O5Si2
Molecular Weight542.87 g/mol
Exact Mass542.29
IUPAC Name4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
SMILESCC#CCC(C)[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)C[C@@H]2Oc3c(CCCC(=O)O)cccc3[C@@H]21)O[Si](C)(C)C
InChIInChI=1S/C30H46O5Si2/c1-9-10-13-21(2)25(34-36(3,4)5)19-18-23-26(35-37(6,7)8)20-27-29(23)24-16-11-14-22(30(24)33-27)15-12-17-28(31)32/h11,14,16,18-19,21,23,25-27,29H,12-13,15,17,20H2,1-8H3,(H,31,32)/b19-18+/t21?,23-,25+,26?,27-,29-/m0/s1
InChIKeyFYMLMXKOBPNUQG-NJTLEZRUSA-N
XLogP7.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.87
LogP ≤ 57.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
The IUPAC name of 4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid (CID 90215685) is 4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid.
What is the SMILES notation for 4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
The canonical SMILES for 4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid is CC#CCC(C)[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)C[C@@H]2Oc3c(CCCC(=O)O)cccc3[C@@H]21)O[Si](C)(C)C.
What is the InChIKey of 4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
The InChIKey is FYMLMXKOBPNUQG-NJTLEZRUSA-N. The full InChI is InChI=1S/C30H46O5Si2/c1-9-10-13-21(2)25(34-36(3,4)5)19-18-23-26(35-37(6,7)8)20-27-29(23)24-16-11-14-22(30(24)33-27)15-12-17-28(31)32/h11,14,16,18-19,21,23,25-27,29H,12-13,15,17,20H2,1-8H3,(H,31,32)/b19-18+/t21?,23-,25+,26?,27-,29-/m0/s1.
What are the key properties of 4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid has a molecular weight of 542.87 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid is sourced from PubChem (CID 90215685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).