[(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate

C23H38O5Si — CID 14543077

IUPAC[(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2C2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]21
InChIInChI=1S/C23H38O5Si/c1-13-16-10-11-23(7,27-15(3)24)17-12-18(28-29(8,9)22(4,5)6)14(2)19(17)20(16)26-21(13)25/h13,16-18,20H,10-12H2,1-9H3/t13-,16-,17+,18-,20-,23+/m0/s1
InChIKeyYFHAAEBVVQWCJD-JOTZKKCFSA-N
MW422.64 g/mol
LogP5.01
Rot. Bonds3

About [(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate

[(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate (PubChem CID 14543077) has the molecular formula C23H38O5Si and a molecular weight of 422.64 g/mol. Its IUPAC name is [(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate.

Molecular Properties

Compound Name[(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate
PubChem CID14543077
Molecular FormulaC23H38O5Si
Molecular Weight422.64 g/mol
Exact Mass422.25
IUPAC Name[(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2C2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]21
InChIInChI=1S/C23H38O5Si/c1-13-16-10-11-23(7,27-15(3)24)17-12-18(28-29(8,9)22(4,5)6)14(2)19(17)20(16)26-21(13)25/h13,16-18,20H,10-12H2,1-9H3/t13-,16-,17+,18-,20-,23+/m0/s1
InChIKeyYFHAAEBVVQWCJD-JOTZKKCFSA-N
XLogP5.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 55.01
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'}

Analyze [(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate?
The IUPAC name of [(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate (CID 14543077) is [(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate.
What is the SMILES notation for [(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate?
The canonical SMILES for [(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate is CC(=O)O[C@]1(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2C2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]21.
What is the InChIKey of [(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate?
The InChIKey is YFHAAEBVVQWCJD-JOTZKKCFSA-N. The full InChI is InChI=1S/C23H38O5Si/c1-13-16-10-11-23(7,27-15(3)24)17-12-18(28-29(8,9)22(4,5)6)14(2)19(17)20(16)26-21(13)25/h13,16-18,20H,10-12H2,1-9H3/t13-,16-,17+,18-,20-,23+/m0/s1.
What are the key properties of [(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate?
[(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate has a molecular weight of 422.64 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6R,6aR,8S,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate is sourced from PubChem (CID 14543077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).