(4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol

C18H26O2S2 — CID 11416483

IUPAC(4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol
SMILESCCO/C=C/C(SC)=C(\Sc1ccccc1)C(O)C(C)(C)C
InChIInChI=1S/C18H26O2S2/c1-6-20-13-12-15(21-5)16(17(19)18(2,3)4)22-14-10-8-7-9-11-14/h7-13,17,19H,6H2,1-5H3/b13-12+,16-15+
InChIKeyLBDRLQYGNRKMPS-XUPYMNJSSA-N
MW338.54 g/mol
LogP5.31
Rot. Bonds7

About (4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol

(4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol (PubChem CID 11416483) has the molecular formula C18H26O2S2 and a molecular weight of 338.54 g/mol. Its IUPAC name is (4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol.

Molecular Properties

Compound Name(4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol
PubChem CID11416483
Molecular FormulaC18H26O2S2
Molecular Weight338.54 g/mol
Exact Mass338.14
IUPAC Name(4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol
SMILESCCO/C=C/C(SC)=C(\Sc1ccccc1)C(O)C(C)(C)C
InChIInChI=1S/C18H26O2S2/c1-6-20-13-12-15(21-5)16(17(19)18(2,3)4)22-14-10-8-7-9-11-14/h7-13,17,19H,6H2,1-5H3/b13-12+,16-15+
InChIKeyLBDRLQYGNRKMPS-XUPYMNJSSA-N
XLogP5.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol?
The IUPAC name of (4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol (CID 11416483) is (4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol.
What is the SMILES notation for (4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol?
The canonical SMILES for (4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol is CCO/C=C/C(SC)=C(\Sc1ccccc1)C(O)C(C)(C)C.
What is the InChIKey of (4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol?
The InChIKey is LBDRLQYGNRKMPS-XUPYMNJSSA-N. The full InChI is InChI=1S/C18H26O2S2/c1-6-20-13-12-15(21-5)16(17(19)18(2,3)4)22-14-10-8-7-9-11-14/h7-13,17,19H,6H2,1-5H3/b13-12+,16-15+.
What are the key properties of (4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol?
(4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol has a molecular weight of 338.54 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol is sourced from PubChem (CID 11416483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).