cyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate

C24H22O5S — CID 54685530

IUPACcyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate
SMILESO=C(OC1CCCC1)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C24H22O5S/c25-20-14-21(16-8-2-1-3-9-16)29-24(27)22(20)30-15-17-10-4-7-13-19(17)23(26)28-18-11-5-6-12-18/h1-4,7-10,13-14,18,25H,5-6,11-12,15H2
InChIKeyJBBSGFAPNHDPOI-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.40
Rot. Bonds6

About cyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate

cyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate (PubChem CID 54685530) has the molecular formula C24H22O5S and a molecular weight of 422.50 g/mol. Its IUPAC name is cyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namecyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate
PubChem CID54685530
Molecular FormulaC24H22O5S
Molecular Weight422.50 g/mol
Exact Mass422.12
IUPAC Namecyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate
SMILESO=C(OC1CCCC1)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C24H22O5S/c25-20-14-21(16-8-2-1-3-9-16)29-24(27)22(20)30-15-17-10-4-7-13-19(17)23(26)28-18-11-5-6-12-18/h1-4,7-10,13-14,18,25H,5-6,11-12,15H2
InChIKeyJBBSGFAPNHDPOI-UHFFFAOYSA-N
XLogP5.40
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of cyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate (CID 54685530) is cyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for cyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for cyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate is O=C(OC1CCCC1)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O.
What is the InChIKey of cyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate?
The InChIKey is JBBSGFAPNHDPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5S/c25-20-14-21(16-8-2-1-3-9-16)29-24(27)22(20)30-15-17-10-4-7-13-19(17)23(26)28-18-11-5-6-12-18/h1-4,7-10,13-14,18,25H,5-6,11-12,15H2.
What are the key properties of cyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate?
cyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate has a molecular weight of 422.50 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 54685530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).