2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol

C29H44O4 — CID 126648083

IUPAC2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol
SMILESC/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CCC=C(CO)CO
InChIInChI=1S/C29H44O4/c1-20(12-8-14-25(18-30)19-31)10-7-11-21(2)13-9-16-29(6)17-15-26-24(5)27(32)22(3)23(4)28(26)33-29/h10,13-14,30-32H,7-9,11-12,15-19H2,1-6H3/b20-10+,21-13+/t29-/m1/s1
InChIKeyUUHVLERXBOHWNS-VIRYQLDASA-N
MW456.67 g/mol
LogP6.55
Rot. Bonds11

About 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol

2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol (PubChem CID 126648083) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol.

Molecular Properties

Compound Name2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol
PubChem CID126648083
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Name2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol
SMILESC/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CCC=C(CO)CO
InChIInChI=1S/C29H44O4/c1-20(12-8-14-25(18-30)19-31)10-7-11-21(2)13-9-16-29(6)17-15-26-24(5)27(32)22(3)23(4)28(26)33-29/h10,13-14,30-32H,7-9,11-12,15-19H2,1-6H3/b20-10+,21-13+/t29-/m1/s1
InChIKeyUUHVLERXBOHWNS-VIRYQLDASA-N
XLogP6.55
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol?
The IUPAC name of 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol (CID 126648083) is 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol.
What is the SMILES notation for 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol?
The canonical SMILES for 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol is C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CCC=C(CO)CO.
What is the InChIKey of 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol?
The InChIKey is UUHVLERXBOHWNS-VIRYQLDASA-N. The full InChI is InChI=1S/C29H44O4/c1-20(12-8-14-25(18-30)19-31)10-7-11-21(2)13-9-16-29(6)17-15-26-24(5)27(32)22(3)23(4)28(26)33-29/h10,13-14,30-32H,7-9,11-12,15-19H2,1-6H3/b20-10+,21-13+/t29-/m1/s1.
What are the key properties of 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol?
2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol has a molecular weight of 456.67 g/mol, XLogP of 6.55, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol is sourced from PubChem (CID 126648083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).