propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate

C20H24O5 — CID 7085290

IUPACpropan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
SMILESCC[C@H](Oc1ccc2c3c(c(=O)oc2c1C)CCC3)C(=O)OC(C)C
InChIInChI=1S/C20H24O5/c1-5-16(20(22)23-11(2)3)24-17-10-9-14-13-7-6-8-15(13)19(21)25-18(14)12(17)4/h9-11,16H,5-8H2,1-4H3/t16-/m0/s1
InChIKeyWKYIIOKYQCYBHI-INIZCTEOSA-N
MW344.41 g/mol
LogP3.70
Rot. Bonds5

About propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate

propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate (PubChem CID 7085290) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
PubChem CID7085290
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namepropan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
SMILESCC[C@H](Oc1ccc2c3c(c(=O)oc2c1C)CCC3)C(=O)OC(C)C
InChIInChI=1S/C20H24O5/c1-5-16(20(22)23-11(2)3)24-17-10-9-14-13-7-6-8-15(13)19(21)25-18(14)12(17)4/h9-11,16H,5-8H2,1-4H3/t16-/m0/s1
InChIKeyWKYIIOKYQCYBHI-INIZCTEOSA-N
XLogP3.70
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate?
The IUPAC name of propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate (CID 7085290) is propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate?
The canonical SMILES for propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate is CC[C@H](Oc1ccc2c3c(c(=O)oc2c1C)CCC3)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate?
The InChIKey is WKYIIOKYQCYBHI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24O5/c1-5-16(20(22)23-11(2)3)24-17-10-9-14-13-7-6-8-15(13)19(21)25-18(14)12(17)4/h9-11,16H,5-8H2,1-4H3/t16-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate?
propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate has a molecular weight of 344.41 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate is sourced from PubChem (CID 7085290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).