5-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)oxypentyl formate

C21H26O5S — CID 167114693

IUPAC5-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)oxypentyl formate
SMILESO=COCCCCCOc1cc(=O)oc2cc(SC3CCCCC3)ccc12
InChIInChI=1S/C21H26O5S/c22-15-24-11-5-2-6-12-25-19-14-21(23)26-20-13-17(9-10-18(19)20)27-16-7-3-1-4-8-16/h9-10,13-16H,1-8,11-12H2
InChIKeyZFVADERPVWEWSL-UHFFFAOYSA-N
MW390.50 g/mol
LogP4.94
Rot. Bonds10

About 5-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)oxypentyl formate

5-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)oxypentyl formate (PubChem CID 167114693) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is 5-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)oxypentyl formate.

Molecular Properties

Compound Name5-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)oxypentyl formate
PubChem CID167114693
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name5-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)oxypentyl formate
SMILESO=COCCCCCOc1cc(=O)oc2cc(SC3CCCCC3)ccc12
InChIInChI=1S/C21H26O5S/c22-15-24-11-5-2-6-12-25-19-14-21(23)26-20-13-17(9-10-18(19)20)27-16-7-3-1-4-8-16/h9-10,13-16H,1-8,11-12H2
InChIKeyZFVADERPVWEWSL-UHFFFAOYSA-N
XLogP4.94
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)oxypentyl formate?
The IUPAC name of 5-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)oxypentyl formate (CID 167114693) is 5-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)oxypentyl formate.
What is the SMILES notation for 5-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)oxypentyl formate?
The canonical SMILES for 5-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)oxypentyl formate is O=COCCCCCOc1cc(=O)oc2cc(SC3CCCCC3)ccc12.
What is the InChIKey of 5-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)oxypentyl formate?
The InChIKey is ZFVADERPVWEWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5S/c22-15-24-11-5-2-6-12-25-19-14-21(23)26-20-13-17(9-10-18(19)20)27-16-7-3-1-4-8-16/h9-10,13-16H,1-8,11-12H2.
What are the key properties of 5-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)oxypentyl formate?
5-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)oxypentyl formate has a molecular weight of 390.50 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)oxypentyl formate is sourced from PubChem (CID 167114693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).