methyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

C26H28O5 — CID 11133567

IUPACmethyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESCCCC[C@H]1OC(=O)C([C@@]2(C(=O)OC)CC3c4ccccc4C2c2ccccc23)[C@H]1O
InChIInChI=1S/C26H28O5/c1-3-4-13-20-23(27)22(24(28)31-20)26(25(29)30-2)14-19-15-9-5-7-11-17(15)21(26)18-12-8-6-10-16(18)19/h5-12,19-23,27H,3-4,13-14H2,1-2H3/t19?,20-,21?,22?,23+,26-/m1/s1
InChIKeyLKBYMUSSLROOCL-RBAJFZJISA-N
MW420.51 g/mol
LogP3.92
Rot. Bonds5

About methyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

methyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (PubChem CID 11133567) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.

Molecular Properties

Compound Namemethyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
PubChem CID11133567
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Namemethyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESCCCC[C@H]1OC(=O)C([C@@]2(C(=O)OC)CC3c4ccccc4C2c2ccccc23)[C@H]1O
InChIInChI=1S/C26H28O5/c1-3-4-13-20-23(27)22(24(28)31-20)26(25(29)30-2)14-19-15-9-5-7-11-17(15)21(26)18-12-8-6-10-16(18)19/h5-12,19-23,27H,3-4,13-14H2,1-2H3/t19?,20-,21?,22?,23+,26-/m1/s1
InChIKeyLKBYMUSSLROOCL-RBAJFZJISA-N
XLogP3.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate 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 methyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The IUPAC name of methyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (CID 11133567) is methyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.
What is the SMILES notation for methyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The canonical SMILES for methyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is CCCC[C@H]1OC(=O)C([C@@]2(C(=O)OC)CC3c4ccccc4C2c2ccccc23)[C@H]1O.
What is the InChIKey of methyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The InChIKey is LKBYMUSSLROOCL-RBAJFZJISA-N. The full InChI is InChI=1S/C26H28O5/c1-3-4-13-20-23(27)22(24(28)31-20)26(25(29)30-2)14-19-15-9-5-7-11-17(15)21(26)18-12-8-6-10-16(18)19/h5-12,19-23,27H,3-4,13-14H2,1-2H3/t19?,20-,21?,22?,23+,26-/m1/s1.
What are the key properties of methyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
methyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15R)-15-[(4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is sourced from PubChem (CID 11133567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).