(2E,3S,4S)-2-[(2E,4E)-hexa-2,4-dienylidene]-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol

C21H30O4 — CID 86765265

IUPAC(2E,3S,4S)-2-[(2E,4E)-hexa-2,4-dienylidene]-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol
SMILESC/C=C/C=C/C=C(\CO)[C@H](OCc1c(O)cccc1CCC)[C@H](C)O
InChIInChI=1S/C21H30O4/c1-4-6-7-8-11-18(14-22)21(16(3)23)25-15-19-17(10-5-2)12-9-13-20(19)24/h4,6-9,11-13,16,21-24H,5,10,14-15H2,1-3H3/b6-4+,8-7+,18-11+/t16-,21+/m0/s1
InChIKeyXKIAQQKVGCCNKN-OSNCNPBWSA-N
MW346.47 g/mol
LogP3.66
Rot. Bonds10

About (2E,3S,4S)-2-[(2E,4E)-hexa-2,4-dienylidene]-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol

(2E,3S,4S)-2-[(2E,4E)-hexa-2,4-dienylidene]-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol (PubChem CID 86765265) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2E,3S,4S)-2-[(2E,4E)-hexa-2,4-dienylidene]-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol.

Molecular Properties

Compound Name(2E,3S,4S)-2-[(2E,4E)-hexa-2,4-dienylidene]-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol
PubChem CID86765265
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(2E,3S,4S)-2-[(2E,4E)-hexa-2,4-dienylidene]-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol
SMILESC/C=C/C=C/C=C(\CO)[C@H](OCc1c(O)cccc1CCC)[C@H](C)O
InChIInChI=1S/C21H30O4/c1-4-6-7-8-11-18(14-22)21(16(3)23)25-15-19-17(10-5-2)12-9-13-20(19)24/h4,6-9,11-13,16,21-24H,5,10,14-15H2,1-3H3/b6-4+,8-7+,18-11+/t16-,21+/m0/s1
InChIKeyXKIAQQKVGCCNKN-OSNCNPBWSA-N
XLogP3.66
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Ethoxymethyl)phenol
CID 3486665
Varitriol
CID 636888
Sglt1/2-IN-8
CID 134498389
2-(Methoxymethyl)benzene-1,4-diol
CID 21320451
2-Hydroxymethyl-3-pentylphenol
CID 132961839
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498886
8-Methoxy-9-O-Isobutyrylthymol
CID 11065379
5-(hydroxymethyl)-2-[(2S)-2-methoxy-6-methylheptan-2-yl]phenol
CID 71713905
Violaceoid A
CID 71767321
Violaceoid C
CID 71767322
Violaceoid D
CID 71767461
2-(hydroxymethyl)-3-[(E)-prop-1-enyl]phenol
CID 10313264

Frequently Asked Questions

What is the IUPAC name of (2E,3S,4S)-2-[(2E,4E)-hexa-2,4-dienylidene]-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol?
The IUPAC name of (2E,3S,4S)-2-[(2E,4E)-hexa-2,4-dienylidene]-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol (CID 86765265) is (2E,3S,4S)-2-[(2E,4E)-hexa-2,4-dienylidene]-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol.
What is the SMILES notation for (2E,3S,4S)-2-[(2E,4E)-hexa-2,4-dienylidene]-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol?
The canonical SMILES for (2E,3S,4S)-2-[(2E,4E)-hexa-2,4-dienylidene]-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol is C/C=C/C=C/C=C(\CO)[C@H](OCc1c(O)cccc1CCC)[C@H](C)O.
What is the InChIKey of (2E,3S,4S)-2-[(2E,4E)-hexa-2,4-dienylidene]-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol?
The InChIKey is XKIAQQKVGCCNKN-OSNCNPBWSA-N. The full InChI is InChI=1S/C21H30O4/c1-4-6-7-8-11-18(14-22)21(16(3)23)25-15-19-17(10-5-2)12-9-13-20(19)24/h4,6-9,11-13,16,21-24H,5,10,14-15H2,1-3H3/b6-4+,8-7+,18-11+/t16-,21+/m0/s1.
What are the key properties of (2E,3S,4S)-2-[(2E,4E)-hexa-2,4-dienylidene]-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol?
(2E,3S,4S)-2-[(2E,4E)-hexa-2,4-dienylidene]-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol has a molecular weight of 346.47 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3S,4S)-2-[(2E,4E)-hexa-2,4-dienylidene]-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol is sourced from PubChem (CID 86765265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).