(2S)-2-[(1R,4R)-1-acetyloxy-2-(1-acetyloxyoct-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopentyl]butanoic acid

C27H48O7Si — CID 57283795

IUPAC(2S)-2-[(1R,4R)-1-acetyloxy-2-(1-acetyloxyoct-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopentyl]butanoic acid
SMILESCCCCCC=CC(OC(C)=O)C1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]1(OC(C)=O)[C@H](CC)C(=O)O
InChIInChI=1S/C27H48O7Si/c1-10-12-13-14-15-16-24(32-19(3)28)23-17-21(34-35(8,9)26(5,6)7)18-27(23,33-20(4)29)22(11-2)25(30)31/h15-16,21-24H,10-14,17-18H2,1-9H3,(H,30,31)/t21-,22-,23?,24?,27+/m1/s1
InChIKeyKXLLXIAVTYRJSD-XUUYDSJUSA-N
MW512.76 g/mol
LogP6.27
Rot. Bonds13

About (2S)-2-[(1R,4R)-1-acetyloxy-2-(1-acetyloxyoct-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopentyl]butanoic acid

(2S)-2-[(1R,4R)-1-acetyloxy-2-(1-acetyloxyoct-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopentyl]butanoic acid (PubChem CID 57283795) has the molecular formula C27H48O7Si and a molecular weight of 512.76 g/mol. Its IUPAC name is (2S)-2-[(1R,4R)-1-acetyloxy-2-(1-acetyloxyoct-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopentyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R,4R)-1-acetyloxy-2-(1-acetyloxyoct-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopentyl]butanoic acid
PubChem CID57283795
Molecular FormulaC27H48O7Si
Molecular Weight512.76 g/mol
Exact Mass512.32
IUPAC Name(2S)-2-[(1R,4R)-1-acetyloxy-2-(1-acetyloxyoct-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopentyl]butanoic acid
SMILESCCCCCC=CC(OC(C)=O)C1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]1(OC(C)=O)[C@H](CC)C(=O)O
InChIInChI=1S/C27H48O7Si/c1-10-12-13-14-15-16-24(32-19(3)28)23-17-21(34-35(8,9)26(5,6)7)18-27(23,33-20(4)29)22(11-2)25(30)31/h15-16,21-24H,10-14,17-18H2,1-9H3,(H,30,31)/t21-,22-,23?,24?,27+/m1/s1
InChIKeyKXLLXIAVTYRJSD-XUUYDSJUSA-N
XLogP6.27
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.76
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,4R)-1-acetyloxy-2-(1-acetyloxyoct-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopentyl]butanoic acid?
The IUPAC name of (2S)-2-[(1R,4R)-1-acetyloxy-2-(1-acetyloxyoct-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopentyl]butanoic acid (CID 57283795) is (2S)-2-[(1R,4R)-1-acetyloxy-2-(1-acetyloxyoct-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopentyl]butanoic acid.
What is the SMILES notation for (2S)-2-[(1R,4R)-1-acetyloxy-2-(1-acetyloxyoct-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopentyl]butanoic acid?
The canonical SMILES for (2S)-2-[(1R,4R)-1-acetyloxy-2-(1-acetyloxyoct-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopentyl]butanoic acid is CCCCCC=CC(OC(C)=O)C1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]1(OC(C)=O)[C@H](CC)C(=O)O.
What is the InChIKey of (2S)-2-[(1R,4R)-1-acetyloxy-2-(1-acetyloxyoct-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopentyl]butanoic acid?
The InChIKey is KXLLXIAVTYRJSD-XUUYDSJUSA-N. The full InChI is InChI=1S/C27H48O7Si/c1-10-12-13-14-15-16-24(32-19(3)28)23-17-21(34-35(8,9)26(5,6)7)18-27(23,33-20(4)29)22(11-2)25(30)31/h15-16,21-24H,10-14,17-18H2,1-9H3,(H,30,31)/t21-,22-,23?,24?,27+/m1/s1.
What are the key properties of (2S)-2-[(1R,4R)-1-acetyloxy-2-(1-acetyloxyoct-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopentyl]butanoic acid?
(2S)-2-[(1R,4R)-1-acetyloxy-2-(1-acetyloxyoct-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopentyl]butanoic acid has a molecular weight of 512.76 g/mol, XLogP of 6.27, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,4R)-1-acetyloxy-2-(1-acetyloxyoct-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopentyl]butanoic acid is sourced from PubChem (CID 57283795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).