(3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C22H38O4Si — CID 88552314

IUPAC(3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILES[2H]C([2H])(CO[Si](C)(C)C(C)(C)C)C([2H])([2H])C([2H])([2H])CC(=O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C22H38O4Si/c1-16-14-20-19(15-21(24)26-20)18(16)12-11-17(23)10-8-7-9-13-25-27(5,6)22(2,3)4/h11-12,16,18-20H,7-10,13-15H2,1-6H3/b12-11+/t16-,18+,19-,20+/m1/s1/i7D2,8D2,9D2
InChIKeyPYYOBOYMKJNUKY-WHFGDDCLSA-N
MW400.66 g/mol
LogP5.28
Rot. Bonds9

About (3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 88552314) has the molecular formula C22H38O4Si and a molecular weight of 400.66 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID88552314
Molecular FormulaC22H38O4Si
Molecular Weight400.66 g/mol
Exact Mass400.29
IUPAC Name(3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILES[2H]C([2H])(CO[Si](C)(C)C(C)(C)C)C([2H])([2H])C([2H])([2H])CC(=O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C22H38O4Si/c1-16-14-20-19(15-21(24)26-20)18(16)12-11-17(23)10-8-7-9-13-25-27(5,6)22(2,3)4/h11-12,16,18-20H,7-10,13-15H2,1-6H3/b12-11+/t16-,18+,19-,20+/m1/s1/i7D2,8D2,9D2
InChIKeyPYYOBOYMKJNUKY-WHFGDDCLSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.66
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 88552314) is (3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is [2H]C([2H])(CO[Si](C)(C)C(C)(C)C)C([2H])([2H])C([2H])([2H])CC(=O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is PYYOBOYMKJNUKY-WHFGDDCLSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-16-14-20-19(15-21(24)26-20)18(16)12-11-17(23)10-8-7-9-13-25-27(5,6)22(2,3)4/h11-12,16,18-20H,7-10,13-15H2,1-6H3/b12-11+/t16-,18+,19-,20+/m1/s1/i7D2,8D2,9D2.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 400.66 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 88552314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).