(3aR,4R,5R,6aS)-4-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C22H40O4Si — CID 91271104

IUPAC(3aR,4R,5R,6aS)-4-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC(C)(O)C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C22H40O4Si/c1-6-10-11-13-22(5,24)14-12-17-18-15-21(23)25-19(18)16-20(17)26-27(7-2,8-3)9-4/h12,14,17-20,24H,6-11,13,15-16H2,1-5H3/t17-,18-,19+,20-,22?/m1/s1
InChIKeyDFGFNBAGHJOLER-GDFBDPINSA-N
MW396.64 g/mol
LogP5.22
Rot. Bonds11

About (3aR,4R,5R,6aS)-4-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 91271104) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID91271104
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name(3aR,4R,5R,6aS)-4-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC(C)(O)C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C22H40O4Si/c1-6-10-11-13-22(5,24)14-12-17-18-15-21(23)25-19(18)16-20(17)26-27(7-2,8-3)9-4/h12,14,17-20,24H,6-11,13,15-16H2,1-5H3/t17-,18-,19+,20-,22?/m1/s1
InChIKeyDFGFNBAGHJOLER-GDFBDPINSA-N
XLogP5.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.22
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-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

5,6Beta-Dihydro PGI2
CID 91746207
6alpha-PGI1
CID 35024150
Dihomo-prostaglandin I(2)
CID 6438828
CL 115999
CID 6439128
5,6-Dihydroprostacyclin
CID 6441087
(3aR,4R,5R,6aS)-Hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[b]furan-2-one
CID 12895812
6beta-Pgi1
CID 5283108
Dihomo-PGI2
CID 42607297
PGI1, 6beta
CID 53394230
5-[(2R,4R)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 171377316
(1S,5R,6R,7R)-6-[(E)-3(RS)-t-butyldimethylsilyloxy-1-octenyl]-7-hydroxy-2-oxabicyclo[3.3.0]octan-3-one
CID 15224603
(5R)-5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-hydroxypentanoic acid
CID 101126612

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 91271104) is (3aR,4R,5R,6aS)-4-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCC(C)(O)C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is DFGFNBAGHJOLER-GDFBDPINSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-6-10-11-13-22(5,24)14-12-17-18-15-21(23)25-19(18)16-20(17)26-27(7-2,8-3)9-4/h12,14,17-20,24H,6-11,13,15-16H2,1-5H3/t17-,18-,19+,20-,22?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 396.64 g/mol, XLogP of 5.22, 11 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-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 91271104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).