7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid

C30H58O6Si — CID 71181796

IUPAC7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid
SMILESCCCCCCCC1(CC[C@H]2C(O[Si](C)(C)C(C)(C)C)CC(O)C2CCCCCCC(=O)O)OCCO1
InChIInChI=1S/C30H58O6Si/c1-7-8-9-12-15-19-30(34-21-22-35-30)20-18-25-24(16-13-10-11-14-17-28(32)33)26(31)23-27(25)36-37(5,6)29(2,3)4/h24-27,31H,7-23H2,1-6H3,(H,32,33)/t24?,25-,26?,27?/m1/s1
InChIKeyNXAARJCOPXYMQQ-HCGFHUCKSA-N
MW542.87 g/mol
LogP7.68
Rot. Bonds18

About 7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid

7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid (PubChem CID 71181796) has the molecular formula C30H58O6Si and a molecular weight of 542.87 g/mol. Its IUPAC name is 7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid
PubChem CID71181796
Molecular FormulaC30H58O6Si
Molecular Weight542.87 g/mol
Exact Mass542.40
IUPAC Name7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid
SMILESCCCCCCCC1(CC[C@H]2C(O[Si](C)(C)C(C)(C)C)CC(O)C2CCCCCCC(=O)O)OCCO1
InChIInChI=1S/C30H58O6Si/c1-7-8-9-12-15-19-30(34-21-22-35-30)20-18-25-24(16-13-10-11-14-17-28(32)33)26(31)23-27(25)36-37(5,6)29(2,3)4/h24-27,31H,7-23H2,1-6H3,(H,32,33)/t24?,25-,26?,27?/m1/s1
InChIKeyNXAARJCOPXYMQQ-HCGFHUCKSA-N
XLogP7.68
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.87
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid (CID 71181796) is 7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid is CCCCCCCC1(CC[C@H]2C(O[Si](C)(C)C(C)(C)C)CC(O)C2CCCCCCC(=O)O)OCCO1.
What is the InChIKey of 7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid?
The InChIKey is NXAARJCOPXYMQQ-HCGFHUCKSA-N. The full InChI is InChI=1S/C30H58O6Si/c1-7-8-9-12-15-19-30(34-21-22-35-30)20-18-25-24(16-13-10-11-14-17-28(32)33)26(31)23-27(25)36-37(5,6)29(2,3)4/h24-27,31H,7-23H2,1-6H3,(H,32,33)/t24?,25-,26?,27?/m1/s1.
What are the key properties of 7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid?
7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid has a molecular weight of 542.87 g/mol, XLogP of 7.68, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 71181796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).