(2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol

C28H42O4 — CID 10836937

IUPAC(2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol
SMILESCOc1cc(C)c(O)c(C/C=C(\C)C[C@@H](O)/C=C(\C)CC/C=C(\C)[C@H](O)CC=C(C)C)c1
InChIInChI=1S/C28H42O4/c1-19(2)11-14-27(30)22(5)10-8-9-20(3)15-25(29)16-21(4)12-13-24-18-26(32-7)17-23(6)28(24)31/h10-12,15,17-18,25,27,29-31H,8-9,13-14,16H2,1-7H3/b20-15+,21-12+,22-10+/t25-,27+/m0/s1
InChIKeyHCFTYFWATNOLFF-UPWWZYRHSA-N
MW442.64 g/mol
LogP6.34
Rot. Bonds12

About (2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol

(2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol (PubChem CID 10836937) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is (2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol.

Molecular Properties

Compound Name(2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol
PubChem CID10836937
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name(2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol
SMILESCOc1cc(C)c(O)c(C/C=C(\C)C[C@@H](O)/C=C(\C)CC/C=C(\C)[C@H](O)CC=C(C)C)c1
InChIInChI=1S/C28H42O4/c1-19(2)11-14-27(30)22(5)10-8-9-20(3)15-25(29)16-21(4)12-13-24-18-26(32-7)17-23(6)28(24)31/h10-12,15,17-18,25,27,29-31H,8-9,13-14,16H2,1-7H3/b20-15+,21-12+,22-10+/t25-,27+/m0/s1
InChIKeyHCFTYFWATNOLFF-UPWWZYRHSA-N
XLogP6.34
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 72726465
(3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol
CID 23428279
5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one
CID 74051976
2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 586428
2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol
CID 14033289
2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803
(2E,6E,10E,13R)-1-(2,5-dihydroxy-3-methylphenyl)-13-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
CID 163188370
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol
CID 101109692
2-(3,7-dimethylocta-2,6-dienyl)-4-methoxyphenol
CID 586140
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002
(2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione
CID 102393928
2-[(2Z,6E,10E,14E,18Z)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-6-methoxybenzene-1,4-diol
CID 53481383

Frequently Asked Questions

What is the IUPAC name of (2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol?
The IUPAC name of (2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol (CID 10836937) is (2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol.
What is the SMILES notation for (2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol?
The canonical SMILES for (2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol is COc1cc(C)c(O)c(C/C=C(\C)C[C@@H](O)/C=C(\C)CC/C=C(\C)[C@H](O)CC=C(C)C)c1.
What is the InChIKey of (2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol?
The InChIKey is HCFTYFWATNOLFF-UPWWZYRHSA-N. The full InChI is InChI=1S/C28H42O4/c1-19(2)11-14-27(30)22(5)10-8-9-20(3)15-25(29)16-21(4)12-13-24-18-26(32-7)17-23(6)28(24)31/h10-12,15,17-18,25,27,29-31H,8-9,13-14,16H2,1-7H3/b20-15+,21-12+,22-10+/t25-,27+/m0/s1.
What are the key properties of (2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol?
(2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol has a molecular weight of 442.64 g/mol, XLogP of 6.34, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol is sourced from PubChem (CID 10836937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).