(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate

C21H20O5S — CID 7806600

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate
SMILESCCc1cc2c(COC(=O)[C@@H](C)Sc3ccccc3)cc(=O)oc2cc1O
InChIInChI=1S/C21H20O5S/c1-3-14-9-17-15(10-20(23)26-19(17)11-18(14)22)12-25-21(24)13(2)27-16-7-5-4-6-8-16/h4-11,13,22H,3,12H2,1-2H3/t13-/m1/s1
InChIKeyDXFLXMZLTYJTTI-CYBMUJFWSA-N
MW384.45 g/mol
LogP4.28
Rot. Bonds6

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate (PubChem CID 7806600) has the molecular formula C21H20O5S and a molecular weight of 384.45 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate
PubChem CID7806600
Molecular FormulaC21H20O5S
Molecular Weight384.45 g/mol
Exact Mass384.10
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate
SMILESCCc1cc2c(COC(=O)[C@@H](C)Sc3ccccc3)cc(=O)oc2cc1O
InChIInChI=1S/C21H20O5S/c1-3-14-9-17-15(10-20(23)26-19(17)11-18(14)22)12-25-21(24)13(2)27-16-7-5-4-6-8-16/h4-11,13,22H,3,12H2,1-2H3/t13-/m1/s1
InChIKeyDXFLXMZLTYJTTI-CYBMUJFWSA-N
XLogP4.28
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate
CID 8791315
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylquinoline-4-carboxylate
CID 7648539
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011779
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765481
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
CID 8528731
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 25435161
(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
CID 8791114
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617816
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967646
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-acetamidophenyl)acetate
CID 8611432

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate (CID 7806600) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate is CCc1cc2c(COC(=O)[C@@H](C)Sc3ccccc3)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate?
The InChIKey is DXFLXMZLTYJTTI-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20O5S/c1-3-14-9-17-15(10-20(23)26-19(17)11-18(14)22)12-25-21(24)13(2)27-16-7-5-4-6-8-16/h4-11,13,22H,3,12H2,1-2H3/t13-/m1/s1.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate has a molecular weight of 384.45 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).