[5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate

C22H36O4 — CID 121423046

IUPAC[5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2CC1C(C1(O)CCCC1)C2C1(O)CCCC1
InChIInChI=1S/C22H36O4/c1-3-14(2)20(23)26-17-13-15-12-16(17)19(22(25)10-6-7-11-22)18(15)21(24)8-4-5-9-21/h14-19,24-25H,3-13H2,1-2H3
InChIKeyADBXJXCLFBIVFF-UHFFFAOYSA-N
MW364.53 g/mol
LogP3.83
Rot. Bonds5

About [5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate

[5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate (PubChem CID 121423046) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate.

Molecular Properties

Compound Name[5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
PubChem CID121423046
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2CC1C(C1(O)CCCC1)C2C1(O)CCCC1
InChIInChI=1S/C22H36O4/c1-3-14(2)20(23)26-17-13-15-12-16(17)19(22(25)10-6-7-11-22)18(15)21(24)8-4-5-9-21/h14-19,24-25H,3-13H2,1-2H3
InChIKeyADBXJXCLFBIVFF-UHFFFAOYSA-N
XLogP3.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate 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 [5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?
The IUPAC name of [5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate (CID 121423046) is [5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate.
What is the SMILES notation for [5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?
The canonical SMILES for [5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate is CCC(C)C(=O)OC1CC2CC1C(C1(O)CCCC1)C2C1(O)CCCC1.
What is the InChIKey of [5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?
The InChIKey is ADBXJXCLFBIVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-14(2)20(23)26-17-13-15-12-16(17)19(22(25)10-6-7-11-22)18(15)21(24)8-4-5-9-21/h14-19,24-25H,3-13H2,1-2H3.
What are the key properties of [5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?
[5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate has a molecular weight of 364.53 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate is sourced from PubChem (CID 121423046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).