2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid

C28H54O6Si2 — CID 10530543

IUPAC2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid
SMILESCCCCCC(O[Si](C)(C)C(C)(C)C)C(C[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C28H54O6Si2/c1-12-13-14-15-22(33-35(8,9)27(2,3)4)21(26(30)31)16-19-20-17-25(29)32-23(20)18-24(19)34-36(10,11)28(5,6)7/h19-24H,12-18H2,1-11H3,(H,30,31)/t19-,20+,21?,22?,23-,24+/m0/s1
InChIKeyWFTOCZROBJTDKM-DDBCRUGBSA-N
MW542.91 g/mol
LogP7.39
Rot. Bonds12

About 2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid

2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid (PubChem CID 10530543) has the molecular formula C28H54O6Si2 and a molecular weight of 542.91 g/mol. Its IUPAC name is 2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid.

Molecular Properties

Compound Name2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid
PubChem CID10530543
Molecular FormulaC28H54O6Si2
Molecular Weight542.91 g/mol
Exact Mass542.35
IUPAC Name2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid
SMILESCCCCCC(O[Si](C)(C)C(C)(C)C)C(C[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C28H54O6Si2/c1-12-13-14-15-22(33-35(8,9)27(2,3)4)21(26(30)31)16-19-20-17-25(29)32-23(20)18-24(19)34-36(10,11)28(5,6)7/h19-24H,12-18H2,1-11H3,(H,30,31)/t19-,20+,21?,22?,23-,24+/m0/s1
InChIKeyWFTOCZROBJTDKM-DDBCRUGBSA-N
XLogP7.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.91
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid with MolForge

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Related Compounds

ethyl (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 12816911
(3aR,4R,5R,6aS)-2-oxo-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 14216164
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((triethylsilyl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 16038579
(3aR,4S,5R,6aS)-4-(tert-Butyldimethylsilyloxy)methyl-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one
CID 10613232
TBS-Corey Lactone Aldehyde
CID 10989745
(3aR,4R,5R,6aS)-4-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18652542
(3aR,4R,5R,6aS)-4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18652543
[4-Fluoro-1-(5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl)octan-3-yl]oxy-dimethylsilanylium
CID 20672766
(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56628355
(3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56975593
(3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67703180
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 69963594

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid?
The IUPAC name of 2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid (CID 10530543) is 2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid.
What is the SMILES notation for 2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid?
The canonical SMILES for 2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid is CCCCCC(O[Si](C)(C)C(C)(C)C)C(C[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid?
The InChIKey is WFTOCZROBJTDKM-DDBCRUGBSA-N. The full InChI is InChI=1S/C28H54O6Si2/c1-12-13-14-15-22(33-35(8,9)27(2,3)4)21(26(30)31)16-19-20-17-25(29)32-23(20)18-24(19)34-36(10,11)28(5,6)7/h19-24H,12-18H2,1-11H3,(H,30,31)/t19-,20+,21?,22?,23-,24+/m0/s1.
What are the key properties of 2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid?
2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid has a molecular weight of 542.91 g/mol, XLogP of 7.39, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid is sourced from PubChem (CID 10530543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).