3-[3-[3-(3-acetyloxypentan-3-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentan-3-yloxy]-3-oxopropanoic acid

C21H32O6S — CID 156682409

IUPAC3-[3-[3-(3-acetyloxypentan-3-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentan-3-yloxy]-3-oxopropanoic acid
SMILESCCC(CC)(OC(C)=O)C1C2C=CC(S2)C1C(CC)(CC)OC(=O)CC(=O)O
InChIInChI=1S/C21H32O6S/c1-6-20(7-2,26-13(5)22)18-14-10-11-15(28-14)19(18)21(8-3,9-4)27-17(25)12-16(23)24/h10-11,14-15,18-19H,6-9,12H2,1-5H3,(H,23,24)
InChIKeyOECVDCSLFTYGFB-UHFFFAOYSA-N
MW412.55 g/mol
LogP3.97
Rot. Bonds10

About 3-[3-[3-(3-acetyloxypentan-3-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentan-3-yloxy]-3-oxopropanoic acid

3-[3-[3-(3-acetyloxypentan-3-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentan-3-yloxy]-3-oxopropanoic acid (PubChem CID 156682409) has the molecular formula C21H32O6S and a molecular weight of 412.55 g/mol. Its IUPAC name is 3-[3-[3-(3-acetyloxypentan-3-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentan-3-yloxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-[3-(3-acetyloxypentan-3-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentan-3-yloxy]-3-oxopropanoic acid
PubChem CID156682409
Molecular FormulaC21H32O6S
Molecular Weight412.55 g/mol
Exact Mass412.19
IUPAC Name3-[3-[3-(3-acetyloxypentan-3-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentan-3-yloxy]-3-oxopropanoic acid
SMILESCCC(CC)(OC(C)=O)C1C2C=CC(S2)C1C(CC)(CC)OC(=O)CC(=O)O
InChIInChI=1S/C21H32O6S/c1-6-20(7-2,26-13(5)22)18-14-10-11-15(28-14)19(18)21(8-3,9-4)27-17(25)12-16(23)24/h10-11,14-15,18-19H,6-9,12H2,1-5H3,(H,23,24)
InChIKeyOECVDCSLFTYGFB-UHFFFAOYSA-N
XLogP3.97
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.97
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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Related Compounds

CID 146791862
CID 146791862
CID 147389823
CID 147389823
CID 147993381
CID 147993381
CID 149401979
CID 149401979
CID 152826961
CID 152826961
CID 153270343
CID 153270343
CID 156369006
CID 156369006
CID 156369025
CID 156369025
CID 156369032
CID 156369032
CID 156369042
CID 156369042
CID 156682371
CID 156682371
CID 156682381
CID 156682381

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-acetyloxypentan-3-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentan-3-yloxy]-3-oxopropanoic acid?
The IUPAC name of 3-[3-[3-(3-acetyloxypentan-3-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentan-3-yloxy]-3-oxopropanoic acid (CID 156682409) is 3-[3-[3-(3-acetyloxypentan-3-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentan-3-yloxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-[3-(3-acetyloxypentan-3-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentan-3-yloxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-[3-(3-acetyloxypentan-3-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentan-3-yloxy]-3-oxopropanoic acid is CCC(CC)(OC(C)=O)C1C2C=CC(S2)C1C(CC)(CC)OC(=O)CC(=O)O.
What is the InChIKey of 3-[3-[3-(3-acetyloxypentan-3-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentan-3-yloxy]-3-oxopropanoic acid?
The InChIKey is OECVDCSLFTYGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6S/c1-6-20(7-2,26-13(5)22)18-14-10-11-15(28-14)19(18)21(8-3,9-4)27-17(25)12-16(23)24/h10-11,14-15,18-19H,6-9,12H2,1-5H3,(H,23,24).
What are the key properties of 3-[3-[3-(3-acetyloxypentan-3-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentan-3-yloxy]-3-oxopropanoic acid?
3-[3-[3-(3-acetyloxypentan-3-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentan-3-yloxy]-3-oxopropanoic acid has a molecular weight of 412.55 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-acetyloxypentan-3-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentan-3-yloxy]-3-oxopropanoic acid is sourced from PubChem (CID 156682409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).