2-[(3S,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol

C27H40O4 — CID 162900833

IUPAC2-[(3S,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol
SMILESCC(C)=CCC/C(C)=C/[C@@H](O)CC(C)=CCC[C@](C)(O)C=Cc1cc(O)c(C)cc1O
InChIInChI=1S/C27H40O4/c1-19(2)9-7-10-20(3)15-24(28)16-21(4)11-8-13-27(6,31)14-12-23-18-25(29)22(5)17-26(23)30/h9,11-12,14-15,17-18,24,28-31H,7-8,10,13,16H2,1-6H3/b14-12?,20-15+,21-11?/t24-,27+/m1/s1
InChIKeyUHUUMLHCKBNMSI-IUOIMMEQSA-N
MW428.61 g/mol
LogP6.34
Rot. Bonds11

About 2-[(3S,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol

2-[(3S,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol (PubChem CID 162900833) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-[(3S,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[(3S,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol
PubChem CID162900833
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name2-[(3S,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol
SMILESCC(C)=CCC/C(C)=C/[C@@H](O)CC(C)=CCC[C@](C)(O)C=Cc1cc(O)c(C)cc1O
InChIInChI=1S/C27H40O4/c1-19(2)9-7-10-20(3)15-24(28)16-21(4)11-8-13-27(6,31)14-12-23-18-25(29)22(5)17-26(23)30/h9,11-12,14-15,17-18,24,28-31H,7-8,10,13,16H2,1-6H3/b14-12?,20-15+,21-11?/t24-,27+/m1/s1
InChIKeyUHUUMLHCKBNMSI-IUOIMMEQSA-N
XLogP6.34
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraene-3,5,9-triol
CID 10734640
2-(5-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 72726465
(2E,5E,7S,10E,13R)-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraene-1,7,13-triol
CID 162956168
2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 74052006
(1E)-3,7-dimethyl-1-phenylocta-1,6-dien-3-ol
CID 102331982
2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 586428
(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705901
5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol
CID 71117249
(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-ol
CID 10890690
3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol
CID 71477178
(14E,18E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-12-ol
CID 88794076
2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol
CID 123641775

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol?
The IUPAC name of 2-[(3S,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol (CID 162900833) is 2-[(3S,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol.
What is the SMILES notation for 2-[(3S,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol?
The canonical SMILES for 2-[(3S,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol is CC(C)=CCC/C(C)=C/[C@@H](O)CC(C)=CCC[C@](C)(O)C=Cc1cc(O)c(C)cc1O.
What is the InChIKey of 2-[(3S,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol?
The InChIKey is UHUUMLHCKBNMSI-IUOIMMEQSA-N. The full InChI is InChI=1S/C27H40O4/c1-19(2)9-7-10-20(3)15-24(28)16-21(4)11-8-13-27(6,31)14-12-23-18-25(29)22(5)17-26(23)30/h9,11-12,14-15,17-18,24,28-31H,7-8,10,13,16H2,1-6H3/b14-12?,20-15+,21-11?/t24-,27+/m1/s1.
What are the key properties of 2-[(3S,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol?
2-[(3S,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol has a molecular weight of 428.61 g/mol, XLogP of 6.34, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol is sourced from PubChem (CID 162900833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).