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

C23H44O5Si — CID 18636569

IUPAC2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-3,5-dihydroxycyclopentyl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@](C)(CC[C@@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1O)C1CCCCC1
InChIInChI=1S/C23H44O5Si/c1-22(2,3)29(5,6)28-23(4,16-10-8-7-9-11-16)13-12-17-18(14-21(26)27)20(25)15-19(17)24/h16-20,24-25H,7-15H2,1-6H3,(H,26,27)/t17-,18-,19-,20+,23+/m1/s1
InChIKeyXJWYFEARBPFHGK-PXUBBOAPSA-N
MW428.69 g/mol
LogP4.96
Rot. Bonds8

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

2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-3,5-dihydroxycyclopentyl]acetic acid (PubChem CID 18636569) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is 2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-3,5-dihydroxycyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-3,5-dihydroxycyclopentyl]acetic acid
PubChem CID18636569
Molecular FormulaC23H44O5Si
Molecular Weight428.69 g/mol
Exact Mass428.30
IUPAC Name2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-3,5-dihydroxycyclopentyl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@](C)(CC[C@@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1O)C1CCCCC1
InChIInChI=1S/C23H44O5Si/c1-22(2,3)29(5,6)28-23(4,16-10-8-7-9-11-16)13-12-17-18(14-21(26)27)20(25)15-19(17)24/h16-20,24-25H,7-15H2,1-6H3,(H,26,27)/t17-,18-,19-,20+,23+/m1/s1
InChIKeyXJWYFEARBPFHGK-PXUBBOAPSA-N
XLogP4.96
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.69
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-3,5-dihydroxycyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-3,5-dihydroxycyclopentyl]acetic acid (CID 18636569) is 2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-3,5-dihydroxycyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-3,5-dihydroxycyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-3,5-dihydroxycyclopentyl]acetic acid is CC(C)(C)[Si](C)(C)O[C@@](C)(CC[C@@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1O)C1CCCCC1.
What is the InChIKey of 2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-3,5-dihydroxycyclopentyl]acetic acid?
The InChIKey is XJWYFEARBPFHGK-PXUBBOAPSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-22(2,3)29(5,6)28-23(4,16-10-8-7-9-11-16)13-12-17-18(14-21(26)27)20(25)15-19(17)24/h16-20,24-25H,7-15H2,1-6H3,(H,26,27)/t17-,18-,19-,20+,23+/m1/s1.
What are the key properties of 2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-3,5-dihydroxycyclopentyl]acetic acid?
2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-3,5-dihydroxycyclopentyl]acetic acid has a molecular weight of 428.69 g/mol, XLogP of 4.96, 8 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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-3,5-dihydroxycyclopentyl]acetic acid is sourced from PubChem (CID 18636569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).