2,2-dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid

C21H32O6S — CID 156682399

IUPAC2,2-dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid
SMILESCC(C)C(=O)OC(C)(C)C1C2C=CC(S2)C1C(C)(C)OC(=O)C(C)(C)C(=O)O
InChIInChI=1S/C21H32O6S/c1-11(2)16(22)26-20(5,6)14-12-9-10-13(28-12)15(14)21(7,8)27-18(25)19(3,4)17(23)24/h9-15H,1-8H3,(H,23,24)
InChIKeyPXLNRAIZKVVKPR-UHFFFAOYSA-N
MW412.55 g/mol
LogP3.68
Rot. Bonds7

About 2,2-dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid

2,2-dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid (PubChem CID 156682399) has the molecular formula C21H32O6S and a molecular weight of 412.55 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid
PubChem CID156682399
Molecular FormulaC21H32O6S
Molecular Weight412.55 g/mol
Exact Mass412.19
IUPAC Name2,2-dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid
SMILESCC(C)C(=O)OC(C)(C)C1C2C=CC(S2)C1C(C)(C)OC(=O)C(C)(C)C(=O)O
InChIInChI=1S/C21H32O6S/c1-11(2)16(22)26-20(5,6)14-12-9-10-13(28-12)15(14)21(7,8)27-18(25)19(3,4)17(23)24/h9-15H,1-8H3,(H,23,24)
InChIKeyPXLNRAIZKVVKPR-UHFFFAOYSA-N
XLogP3.68
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid (CID 156682399) is 2,2-dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid is CC(C)C(=O)OC(C)(C)C1C2C=CC(S2)C1C(C)(C)OC(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid?
The InChIKey is PXLNRAIZKVVKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6S/c1-11(2)16(22)26-20(5,6)14-12-9-10-13(28-12)15(14)21(7,8)27-18(25)19(3,4)17(23)24/h9-15H,1-8H3,(H,23,24).
What are the key properties of 2,2-dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid?
2,2-dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid has a molecular weight of 412.55 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid is sourced from PubChem (CID 156682399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).