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

C21H38O4Si — CID 15224603

IUPAC(3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O4Si/c1-7-8-9-10-15(25-26(5,6)21(2,3)4)11-12-16-17-13-20(23)24-19(17)14-18(16)22/h11-12,15-19,22H,7-10,13-14H2,1-6H3/b12-11+/t15?,16-,17-,18-,19+/m1/s1
InChIKeyQERPJEAZBLDFCZ-BSNMCENHSA-N
MW382.62 g/mol
LogP4.83
Rot. Bonds8

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

(3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 15224603) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-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)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID15224603
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name(3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O4Si/c1-7-8-9-10-15(25-26(5,6)21(2,3)4)11-12-16-17-13-20(23)24-19(17)14-18(16)22/h11-12,15-19,22H,7-10,13-14H2,1-6H3/b12-11+/t15?,16-,17-,18-,19+/m1/s1
InChIKeyQERPJEAZBLDFCZ-BSNMCENHSA-N
XLogP4.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-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)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 15224603) is (3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-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)-3-[tert-butyl(dimethyl)silyl]oxyoct-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)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCC(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is QERPJEAZBLDFCZ-BSNMCENHSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-7-8-9-10-15(25-26(5,6)21(2,3)4)11-12-16-17-13-20(23)24-19(17)14-18(16)22/h11-12,15-19,22H,7-10,13-14H2,1-6H3/b12-11+/t15?,16-,17-,18-,19+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 382.62 g/mol, XLogP of 4.83, 8 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)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 15224603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).