5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran

C26H34OS — CID 144710170

IUPAC5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran
SMILESC=C(/C=C(/C)C/C(=C\C(C)C)c1cccc(SC)c1)C1=C(C)OCC(C)=C1C
InChIInChI=1S/C26H34OS/c1-17(2)12-24(23-10-9-11-25(15-23)28-8)14-18(3)13-19(4)26-21(6)20(5)16-27-22(26)7/h9-13,15,17H,4,14,16H2,1-3,5-8H3/b18-13-,24-12+
InChIKeyYWFKWFFJEMJKQK-DIZMWVFMSA-N
MW394.62 g/mol
LogP7.98
Rot. Bonds7

About 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran

5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran (PubChem CID 144710170) has the molecular formula C26H34OS and a molecular weight of 394.62 g/mol. Its IUPAC name is 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran.

Molecular Properties

Compound Name5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran
PubChem CID144710170
Molecular FormulaC26H34OS
Molecular Weight394.62 g/mol
Exact Mass394.23
IUPAC Name5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran
SMILESC=C(/C=C(/C)C/C(=C\C(C)C)c1cccc(SC)c1)C1=C(C)OCC(C)=C1C
InChIInChI=1S/C26H34OS/c1-17(2)12-24(23-10-9-11-25(15-23)28-8)14-18(3)13-19(4)26-21(6)20(5)16-27-22(26)7/h9-13,15,17H,4,14,16H2,1-3,5-8H3/b18-13-,24-12+
InChIKeyYWFKWFFJEMJKQK-DIZMWVFMSA-N
XLogP7.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.62
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran?
The IUPAC name of 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran (CID 144710170) is 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran.
What is the SMILES notation for 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran?
The canonical SMILES for 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran is C=C(/C=C(/C)C/C(=C\C(C)C)c1cccc(SC)c1)C1=C(C)OCC(C)=C1C.
What is the InChIKey of 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran?
The InChIKey is YWFKWFFJEMJKQK-DIZMWVFMSA-N. The full InChI is InChI=1S/C26H34OS/c1-17(2)12-24(23-10-9-11-25(15-23)28-8)14-18(3)13-19(4)26-21(6)20(5)16-27-22(26)7/h9-13,15,17H,4,14,16H2,1-3,5-8H3/b18-13-,24-12+.
What are the key properties of 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran?
5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran has a molecular weight of 394.62 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran is sourced from PubChem (CID 144710170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).