7-[(1R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid

C28H54O4Si — CID 54033834

IUPAC7-[(1R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)(C)C(CCC1CC[C@@H](O)[C@@H]1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O4Si/c1-9-10-21-28(5,6)25(32-33(7,8)27(2,3)4)20-18-22-17-19-24(29)23(22)15-13-11-12-14-16-26(30)31/h11,13,22-25,29H,9-10,12,14-21H2,1-8H3,(H,30,31)/t22?,23-,24-,25?/m1/s1
InChIKeyLHNKYXLNHKXUSF-VHQZPVSYSA-N
MW482.82 g/mol
LogP7.96
Rot. Bonds15

About 7-[(1R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid

7-[(1R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 54033834) has the molecular formula C28H54O4Si and a molecular weight of 482.82 g/mol. Its IUPAC name is 7-[(1R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID54033834
Molecular FormulaC28H54O4Si
Molecular Weight482.82 g/mol
Exact Mass482.38
IUPAC Name7-[(1R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)(C)C(CCC1CC[C@@H](O)[C@@H]1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O4Si/c1-9-10-21-28(5,6)25(32-33(7,8)27(2,3)4)20-18-22-17-19-24(29)23(22)15-13-11-12-14-16-26(30)31/h11,13,22-25,29H,9-10,12,14-21H2,1-8H3,(H,30,31)/t22?,23-,24-,25?/m1/s1
InChIKeyLHNKYXLNHKXUSF-VHQZPVSYSA-N
XLogP7.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.82
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7-[(1R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid (CID 54033834) is 7-[(1R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid is CCCCC(C)(C)C(CCC1CC[C@@H](O)[C@@H]1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[(1R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is LHNKYXLNHKXUSF-VHQZPVSYSA-N. The full InChI is InChI=1S/C28H54O4Si/c1-9-10-21-28(5,6)25(32-33(7,8)27(2,3)4)20-18-22-17-19-24(29)23(22)15-13-11-12-14-16-26(30)31/h11,13,22-25,29H,9-10,12,14-21H2,1-8H3,(H,30,31)/t22?,23-,24-,25?/m1/s1.
What are the key properties of 7-[(1R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
7-[(1R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 482.82 g/mol, XLogP of 7.96, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 54033834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).