2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid

C16H26O5S — CID 22619954

IUPAC2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid
SMILESCC1CCC(C(C)C)C(CC(=O)OC2(C(=O)O)OCCS2)C1
InChIInChI=1S/C16H26O5S/c1-10(2)13-5-4-11(3)8-12(13)9-14(17)21-16(15(18)19)20-6-7-22-16/h10-13H,4-9H2,1-3H3,(H,18,19)
InChIKeyVQVMXTHSDXQVFX-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.13
Rot. Bonds5

About 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid

2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid (PubChem CID 22619954) has the molecular formula C16H26O5S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid
PubChem CID22619954
Molecular FormulaC16H26O5S
Molecular Weight330.45 g/mol
Exact Mass330.15
IUPAC Name2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid
SMILESCC1CCC(C(C)C)C(CC(=O)OC2(C(=O)O)OCCS2)C1
InChIInChI=1S/C16H26O5S/c1-10(2)13-5-4-11(3)8-12(13)9-14(17)21-16(15(18)19)20-6-7-22-16/h10-13H,4-9H2,1-3H3,(H,18,19)
InChIKeyVQVMXTHSDXQVFX-UHFFFAOYSA-N
XLogP3.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid?
The IUPAC name of 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid (CID 22619954) is 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid.
What is the SMILES notation for 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid?
The canonical SMILES for 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid is CC1CCC(C(C)C)C(CC(=O)OC2(C(=O)O)OCCS2)C1.
What is the InChIKey of 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid?
The InChIKey is VQVMXTHSDXQVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5S/c1-10(2)13-5-4-11(3)8-12(13)9-14(17)21-16(15(18)19)20-6-7-22-16/h10-13H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid?
2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid has a molecular weight of 330.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid is sourced from PubChem (CID 22619954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).