(3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C24H36O4Si — CID 134952018

IUPAC(3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)CCc1ccccc1
InChIInChI=1S/C24H36O4Si/c1-24(2,3)29(4,5)28-18(12-11-17-9-7-6-8-10-17)13-14-19-20-15-23(26)27-22(20)16-21(19)25/h6-10,13-14,18-22,25H,11-12,15-16H2,1-5H3/b14-13+/t18-,19+,20+,21+,22-/m0/s1
InChIKeyGGQFEXVERKPAFB-AMFNGEGGSA-N
MW416.63 g/mol
LogP4.88
Rot. Bonds7

About (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 134952018) has the molecular formula C24H36O4Si and a molecular weight of 416.63 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID134952018
Molecular FormulaC24H36O4Si
Molecular Weight416.63 g/mol
Exact Mass416.24
IUPAC Name(3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)CCc1ccccc1
InChIInChI=1S/C24H36O4Si/c1-24(2,3)29(4,5)28-18(12-11-17-9-7-6-8-10-17)13-14-19-20-15-23(26)27-22(20)16-21(19)25/h6-10,13-14,18-22,25H,11-12,15-16H2,1-5H3/b14-13+/t18-,19+,20+,21+,22-/m0/s1
InChIKeyGGQFEXVERKPAFB-AMFNGEGGSA-N
XLogP4.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 54.88
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'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 134952018) is (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)CCc1ccccc1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is GGQFEXVERKPAFB-AMFNGEGGSA-N. The full InChI is InChI=1S/C24H36O4Si/c1-24(2,3)29(4,5)28-18(12-11-17-9-7-6-8-10-17)13-14-19-20-15-23(26)27-22(20)16-21(19)25/h6-10,13-14,18-22,25H,11-12,15-16H2,1-5H3/b14-13+/t18-,19+,20+,21+,22-/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 416.63 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 134952018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).