(3S,4Z,6E)-6-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-methyl-2-(4-phenoxyphenyl)octa-4,6-dien-2-ol

C27H32O3 — CID 89232513

IUPAC(3S,4Z,6E)-6-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-methyl-2-(4-phenoxyphenyl)octa-4,6-dien-2-ol
SMILESC/C=C\C=C(/C)OC(/C=C\[C@H](C)C(C)(O)c1ccc(Oc2ccccc2)cc1)=C/C
InChIInChI=1S/C27H32O3/c1-6-8-12-22(4)29-24(7-2)18-15-21(3)27(5,28)23-16-19-26(20-17-23)30-25-13-10-9-11-14-25/h6-21,28H,1-5H3/b8-6-,18-15-,22-12+,24-7+/t21-,27?/m0/s1
InChIKeyVHEBHQGXUPWZCD-AQHIHJKASA-N
MW404.55 g/mol
LogP7.28
Rot. Bonds9

About (3S,4Z,6E)-6-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-methyl-2-(4-phenoxyphenyl)octa-4,6-dien-2-ol

(3S,4Z,6E)-6-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-methyl-2-(4-phenoxyphenyl)octa-4,6-dien-2-ol (PubChem CID 89232513) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is (3S,4Z,6E)-6-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-methyl-2-(4-phenoxyphenyl)octa-4,6-dien-2-ol.

Molecular Properties

Compound Name(3S,4Z,6E)-6-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-methyl-2-(4-phenoxyphenyl)octa-4,6-dien-2-ol
PubChem CID89232513
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Name(3S,4Z,6E)-6-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-methyl-2-(4-phenoxyphenyl)octa-4,6-dien-2-ol
SMILESC/C=C\C=C(/C)OC(/C=C\[C@H](C)C(C)(O)c1ccc(Oc2ccccc2)cc1)=C/C
InChIInChI=1S/C27H32O3/c1-6-8-12-22(4)29-24(7-2)18-15-21(3)27(5,28)23-16-19-26(20-17-23)30-25-13-10-9-11-14-25/h6-21,28H,1-5H3/b8-6-,18-15-,22-12+,24-7+/t21-,27?/m0/s1
InChIKeyVHEBHQGXUPWZCD-AQHIHJKASA-N
XLogP7.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E,2S,3S)-3-methyl-2-phenylhex-4-en-2-ol
CID 10583846
1,1,1-trifluoro-2-(4-phenoxyphenyl)propan-2-ol
CID 13463093
1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-4-phenoxybenzene
CID 167082780
phenoxybenzene;propane-2,2-diol
CID 174556232
3-hydroxy-2-methyl-3-phenylbutanal
CID 140584728
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
1-methoxy-4-[(4Z,6Z)-2-(4-methoxyphenyl)-3-methylocta-4,6-dien-2-yl]benzene
CID 134379210
bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium
CID 161258227
[(2E,4Z)-hexa-2,4-dien-2-yl]-methyl-diphenylphosphanium
CID 170234341
(E,2R,3R)-2-phenylhex-4-ene-2,3-diol
CID 102188552
1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-phenoxypropan-2-ol
CID 129159331
4-methylocta-4,6-dien-3-ylbenzene
CID 123891099

Frequently Asked Questions

What is the IUPAC name of (3S,4Z,6E)-6-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-methyl-2-(4-phenoxyphenyl)octa-4,6-dien-2-ol?
The IUPAC name of (3S,4Z,6E)-6-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-methyl-2-(4-phenoxyphenyl)octa-4,6-dien-2-ol (CID 89232513) is (3S,4Z,6E)-6-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-methyl-2-(4-phenoxyphenyl)octa-4,6-dien-2-ol.
What is the SMILES notation for (3S,4Z,6E)-6-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-methyl-2-(4-phenoxyphenyl)octa-4,6-dien-2-ol?
The canonical SMILES for (3S,4Z,6E)-6-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-methyl-2-(4-phenoxyphenyl)octa-4,6-dien-2-ol is C/C=C\C=C(/C)OC(/C=C\[C@H](C)C(C)(O)c1ccc(Oc2ccccc2)cc1)=C/C.
What is the InChIKey of (3S,4Z,6E)-6-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-methyl-2-(4-phenoxyphenyl)octa-4,6-dien-2-ol?
The InChIKey is VHEBHQGXUPWZCD-AQHIHJKASA-N. The full InChI is InChI=1S/C27H32O3/c1-6-8-12-22(4)29-24(7-2)18-15-21(3)27(5,28)23-16-19-26(20-17-23)30-25-13-10-9-11-14-25/h6-21,28H,1-5H3/b8-6-,18-15-,22-12+,24-7+/t21-,27?/m0/s1.
What are the key properties of (3S,4Z,6E)-6-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-methyl-2-(4-phenoxyphenyl)octa-4,6-dien-2-ol?
(3S,4Z,6E)-6-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-methyl-2-(4-phenoxyphenyl)octa-4,6-dien-2-ol has a molecular weight of 404.55 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z,6E)-6-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-methyl-2-(4-phenoxyphenyl)octa-4,6-dien-2-ol is sourced from PubChem (CID 89232513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).