6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C17H26N4O8 — CID 171115029

IUPAC6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(CCCc1nnnn1C1CCCCC1)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C17H26N4O8/c22-11(28-17-14(25)12(23)13(24)15(29-17)16(26)27)8-4-7-10-18-19-20-21(10)9-5-2-1-3-6-9/h9,12-15,17,23-25H,1-8H2,(H,26,27)
InChIKeyPJVANBZQSOEWBE-UHFFFAOYSA-N
MW414.42 g/mol
LogP-1.06
Rot. Bonds7

About 6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171115029) has the molecular formula C17H26N4O8 and a molecular weight of 414.42 g/mol. Its IUPAC name is 6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID171115029
Molecular FormulaC17H26N4O8
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(CCCc1nnnn1C1CCCCC1)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C17H26N4O8/c22-11(28-17-14(25)12(23)13(24)15(29-17)16(26)27)8-4-7-10-18-19-20-21(10)9-5-2-1-3-6-9/h9,12-15,17,23-25H,1-8H2,(H,26,27)
InChIKeyPJVANBZQSOEWBE-UHFFFAOYSA-N
XLogP-1.06
TPSA177.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171115029) is 6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(CCCc1nnnn1C1CCCCC1)OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is PJVANBZQSOEWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O8/c22-11(28-17-14(25)12(23)13(24)15(29-17)16(26)27)8-4-7-10-18-19-20-21(10)9-5-2-1-3-6-9/h9,12-15,17,23-25H,1-8H2,(H,26,27).
What are the key properties of 6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 414.42 g/mol, XLogP of -1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-cyclohexyltetrazol-5-yl)butanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171115029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).