2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid

C22H44O5Si — CID 18636559

IUPAC2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid
SMILESCCCCCC(C)(CC[C@@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O5Si/c1-8-9-10-12-22(5,27-28(6,7)21(2,3)4)13-11-16-17(14-20(25)26)19(24)15-18(16)23/h16-19,23-24H,8-15H2,1-7H3,(H,25,26)/t16-,17-,18-,19+,22?/m1/s1
InChIKeyCJWDBWFZQAUCRH-ONNRWAPFSA-N
MW416.68 g/mol
LogP4.96
Rot. Bonds11

About 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid

2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid (PubChem CID 18636559) has the molecular formula C22H44O5Si and a molecular weight of 416.68 g/mol. Its IUPAC name is 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid
PubChem CID18636559
Molecular FormulaC22H44O5Si
Molecular Weight416.68 g/mol
Exact Mass416.30
IUPAC Name2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid
SMILESCCCCCC(C)(CC[C@@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O5Si/c1-8-9-10-12-22(5,27-28(6,7)21(2,3)4)13-11-16-17(14-20(25)26)19(24)15-18(16)23/h16-19,23-24H,8-15H2,1-7H3,(H,25,26)/t16-,17-,18-,19+,22?/m1/s1
InChIKeyCJWDBWFZQAUCRH-ONNRWAPFSA-N
XLogP4.96
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.68
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid (CID 18636559) is 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid is CCCCCC(C)(CC[C@@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid?
The InChIKey is CJWDBWFZQAUCRH-ONNRWAPFSA-N. The full InChI is InChI=1S/C22H44O5Si/c1-8-9-10-12-22(5,27-28(6,7)21(2,3)4)13-11-16-17(14-20(25)26)19(24)15-18(16)23/h16-19,23-24H,8-15H2,1-7H3,(H,25,26)/t16-,17-,18-,19+,22?/m1/s1.
What are the key properties of 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid?
2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid has a molecular weight of 416.68 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid is sourced from PubChem (CID 18636559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).