methyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate

C28H42O4 — CID 164624129

IUPACmethyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate
SMILESCOC(=O)C(C)CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1
InChIInChI=1S/C28H42O4/c1-20(12-8-14-22(3)27(30)31-6)10-7-11-21(2)13-9-16-28(5)17-15-24-19-25(29)18-23(4)26(24)32-28/h10,13,18-19,22,29H,7-9,11-12,14-17H2,1-6H3/b20-10+,21-13+/t22?,28-/m1/s1
InChIKeyJKPFRMMLDXKLSX-OVVCESAVSA-N
MW442.64 g/mol
LogP7.22
Rot. Bonds11

About methyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate

methyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate (PubChem CID 164624129) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is methyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate.

Molecular Properties

Compound Namemethyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate
PubChem CID164624129
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Namemethyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate
SMILESCOC(=O)C(C)CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1
InChIInChI=1S/C28H42O4/c1-20(12-8-14-22(3)27(30)31-6)10-7-11-21(2)13-9-16-28(5)17-15-24-19-25(29)18-23(4)26(24)32-28/h10,13,18-19,22,29H,7-9,11-12,14-17H2,1-6H3/b20-10+,21-13+/t22?,28-/m1/s1
InChIKeyJKPFRMMLDXKLSX-OVVCESAVSA-N
XLogP7.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate 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 (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate?
The IUPAC name of methyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate (CID 164624129) is methyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate.
What is the SMILES notation for methyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate?
The canonical SMILES for methyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate is COC(=O)C(C)CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1.
What is the InChIKey of methyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate?
The InChIKey is JKPFRMMLDXKLSX-OVVCESAVSA-N. The full InChI is InChI=1S/C28H42O4/c1-20(12-8-14-22(3)27(30)31-6)10-7-11-21(2)13-9-16-28(5)17-15-24-19-25(29)18-23(4)26(24)32-28/h10,13,18-19,22,29H,7-9,11-12,14-17H2,1-6H3/b20-10+,21-13+/t22?,28-/m1/s1.
What are the key properties of methyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate?
methyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate has a molecular weight of 442.64 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate is sourced from PubChem (CID 164624129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).