(4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol

C23H28O2S2 — CID 11395492

IUPAC(4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol
SMILESCCO/C=C/C(Sc1ccccc1)=C(\Sc1ccccc1)C(O)C(C)(C)C
InChIInChI=1S/C23H28O2S2/c1-5-25-17-16-20(26-18-12-8-6-9-13-18)21(22(24)23(2,3)4)27-19-14-10-7-11-15-19/h6-17,22,24H,5H2,1-4H3/b17-16+,21-20+
InChIKeyBDHKFBLAZYNVJJ-HIASSRJUSA-N
MW400.61 g/mol
LogP6.74
Rot. Bonds8

About (4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol

(4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol (PubChem CID 11395492) has the molecular formula C23H28O2S2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol.

Molecular Properties

Compound Name(4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol
PubChem CID11395492
Molecular FormulaC23H28O2S2
Molecular Weight400.61 g/mol
Exact Mass400.15
IUPAC Name(4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol
SMILESCCO/C=C/C(Sc1ccccc1)=C(\Sc1ccccc1)C(O)C(C)(C)C
InChIInChI=1S/C23H28O2S2/c1-5-25-17-16-20(26-18-12-8-6-9-13-18)21(22(24)23(2,3)4)27-19-14-10-7-11-15-19/h6-17,22,24H,5H2,1-4H3/b17-16+,21-20+
InChIKeyBDHKFBLAZYNVJJ-HIASSRJUSA-N
XLogP6.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 56.74
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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Related Compounds

3-Methyl-1,1-bis(phenylsulfanyl)butan-2-ol
CID 12499756
2,5-Dimethyl-4,4-bis(phenylsulfanyl)hexan-3-ol
CID 13452344
(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol
CID 10523813
(2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol
CID 10626188
(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol
CID 10786243
(E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol
CID 10854172
(3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol
CID 122390349
(2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol
CID 122390350
(Z)-3,4-bis(phenylsulfanyl)but-3-en-2-ol
CID 134900364
2-Pentanol, 3,3-bis(phenylthio)-
CID 12299359
3,3-Bis(phenylsulfanyl)butan-2-ol
CID 12330813
4,4-Bis(phenylsulfanyl)hexan-3-ol
CID 12330814

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol?
The IUPAC name of (4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol (CID 11395492) is (4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol.
What is the SMILES notation for (4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol?
The canonical SMILES for (4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol is CCO/C=C/C(Sc1ccccc1)=C(\Sc1ccccc1)C(O)C(C)(C)C.
What is the InChIKey of (4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol?
The InChIKey is BDHKFBLAZYNVJJ-HIASSRJUSA-N. The full InChI is InChI=1S/C23H28O2S2/c1-5-25-17-16-20(26-18-12-8-6-9-13-18)21(22(24)23(2,3)4)27-19-14-10-7-11-15-19/h6-17,22,24H,5H2,1-4H3/b17-16+,21-20+.
What are the key properties of (4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol?
(4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol has a molecular weight of 400.61 g/mol, XLogP of 6.74, 8 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-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol is sourced from PubChem (CID 11395492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).