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

C23H28O2S2 — CID 71379097

IUPAC7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol
SMILESCCOC=CC(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
InChIKeyBDHKFBLAZYNVJJ-UHFFFAOYSA-N
MW400.61 g/mol
LogP6.74
Rot. Bonds8

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

7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol (PubChem CID 71379097) has the molecular formula C23H28O2S2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol.

Molecular Properties

Compound Name7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol
PubChem CID71379097
Molecular FormulaC23H28O2S2
Molecular Weight400.61 g/mol
Exact Mass400.15
IUPAC Name7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol
SMILESCCOC=CC(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
InChIKeyBDHKFBLAZYNVJJ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol?
The IUPAC name of 7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol (CID 71379097) is 7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol.
What is the SMILES notation for 7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol?
The canonical SMILES for 7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol is CCOC=CC(Sc1ccccc1)=C(Sc1ccccc1)C(O)C(C)(C)C.
What is the InChIKey of 7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol?
The InChIKey is BDHKFBLAZYNVJJ-UHFFFAOYSA-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.
What are the key properties of 7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol?
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 7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol is sourced from PubChem (CID 71379097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).