(1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde

C23H34O4Si — CID 162048676

IUPAC(1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde
SMILESCC(=O)CCCc1cccc2c1O[C@H]1CC(O[Si](C)(C)C(C)(C)C)[C@H](C=O)[C@@H]21
InChIInChI=1S/C23H34O4Si/c1-15(25)9-7-10-16-11-8-12-17-21-18(14-24)19(13-20(21)26-22(16)17)27-28(5,6)23(2,3)4/h8,11-12,14,18-21H,7,9-10,13H2,1-6H3/t18-,19?,20-,21+/m0/s1
InChIKeyGVAPTKZCCHWANY-UDEWTMQYSA-N
MW402.61 g/mol
LogP5.05
Rot. Bonds7

About (1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde

(1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde (PubChem CID 162048676) has the molecular formula C23H34O4Si and a molecular weight of 402.61 g/mol. Its IUPAC name is (1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde.

Molecular Properties

Compound Name(1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde
PubChem CID162048676
Molecular FormulaC23H34O4Si
Molecular Weight402.61 g/mol
Exact Mass402.22
IUPAC Name(1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde
SMILESCC(=O)CCCc1cccc2c1O[C@H]1CC(O[Si](C)(C)C(C)(C)C)[C@H](C=O)[C@@H]21
InChIInChI=1S/C23H34O4Si/c1-15(25)9-7-10-16-11-8-12-17-21-18(14-24)19(13-20(21)26-22(16)17)27-28(5,6)23(2,3)4/h8,11-12,14,18-21H,7,9-10,13H2,1-6H3/t18-,19?,20-,21+/m0/s1
InChIKeyGVAPTKZCCHWANY-UDEWTMQYSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.61
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde?
The IUPAC name of (1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde (CID 162048676) is (1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde.
What is the SMILES notation for (1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde?
The canonical SMILES for (1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde is CC(=O)CCCc1cccc2c1O[C@H]1CC(O[Si](C)(C)C(C)(C)C)[C@H](C=O)[C@@H]21.
What is the InChIKey of (1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde?
The InChIKey is GVAPTKZCCHWANY-UDEWTMQYSA-N. The full InChI is InChI=1S/C23H34O4Si/c1-15(25)9-7-10-16-11-8-12-17-21-18(14-24)19(13-20(21)26-22(16)17)27-28(5,6)23(2,3)4/h8,11-12,14,18-21H,7,9-10,13H2,1-6H3/t18-,19?,20-,21+/m0/s1.
What are the key properties of (1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde?
(1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde has a molecular weight of 402.61 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde is sourced from PubChem (CID 162048676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).