7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid

C25H36O4S — CID 57201138

IUPAC7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid
SMILESCC(C)C1C=CC(Sc2ccccc2)(C(=O)O)CCCC(OC2CCCCO2)CC1
InChIInChI=1S/C25H36O4S/c1-19(2)20-13-14-21(29-23-12-6-7-18-28-23)9-8-16-25(17-15-20,24(26)27)30-22-10-4-3-5-11-22/h3-5,10-11,15,17,19-21,23H,6-9,12-14,16,18H2,1-2H3,(H,26,27)
InChIKeyMFYIKOLPWUDVFA-UHFFFAOYSA-N
MW432.63 g/mol
LogP6.31
Rot. Bonds6

About 7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid

7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid (PubChem CID 57201138) has the molecular formula C25H36O4S and a molecular weight of 432.63 g/mol. Its IUPAC name is 7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid
PubChem CID57201138
Molecular FormulaC25H36O4S
Molecular Weight432.63 g/mol
Exact Mass432.23
IUPAC Name7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid
SMILESCC(C)C1C=CC(Sc2ccccc2)(C(=O)O)CCCC(OC2CCCCO2)CC1
InChIInChI=1S/C25H36O4S/c1-19(2)20-13-14-21(29-23-12-6-7-18-28-23)9-8-16-25(17-15-20,24(26)27)30-22-10-4-3-5-11-22/h3-5,10-11,15,17,19-21,23H,6-9,12-14,16,18H2,1-2H3,(H,26,27)
InChIKeyMFYIKOLPWUDVFA-UHFFFAOYSA-N
XLogP6.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid?
The IUPAC name of 7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid (CID 57201138) is 7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid.
What is the SMILES notation for 7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid?
The canonical SMILES for 7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid is CC(C)C1C=CC(Sc2ccccc2)(C(=O)O)CCCC(OC2CCCCO2)CC1.
What is the InChIKey of 7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid?
The InChIKey is MFYIKOLPWUDVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4S/c1-19(2)20-13-14-21(29-23-12-6-7-18-28-23)9-8-16-25(17-15-20,24(26)27)30-22-10-4-3-5-11-22/h3-5,10-11,15,17,19-21,23H,6-9,12-14,16,18H2,1-2H3,(H,26,27).
What are the key properties of 7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid?
7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid has a molecular weight of 432.63 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid is sourced from PubChem (CID 57201138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).