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

C20H24O5 — CID 7085288

IUPAC2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
SMILESCc1c(O[C@@H](C)C(=O)OCC(C)C)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C20H24O5/c1-11(2)10-23-19(21)13(4)24-17-9-8-15-14-6-5-7-16(14)20(22)25-18(15)12(17)3/h8-9,11,13H,5-7,10H2,1-4H3/t13-/m0/s1
InChIKeyCQOHDQXSHMLOFB-ZDUSSCGKSA-N
MW344.41 g/mol
LogP3.56
Rot. Bonds5

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

2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate (PubChem CID 7085288) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
PubChem CID7085288
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
SMILESCc1c(O[C@@H](C)C(=O)OCC(C)C)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C20H24O5/c1-11(2)10-23-19(21)13(4)24-17-9-8-15-14-6-5-7-16(14)20(22)25-18(15)12(17)3/h8-9,11,13H,5-7,10H2,1-4H3/t13-/m0/s1
InChIKeyCQOHDQXSHMLOFB-ZDUSSCGKSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 2055071
(2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid
CID 11963701
propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
CID 7085290
N-cyclobutyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
CID 171385732
4-methyl-3-propan-2-yloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2274082
7-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 171907696
N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 4904032
2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid
CID 3849548
2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(oxan-4-yl)propanamide
CID 171386902
(2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 7553919
N-[2-(2-hydroxyethyl)phenyl]-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
CID 171911013
7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 171909821

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate?
The IUPAC name of 2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate (CID 7085288) is 2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate is Cc1c(O[C@@H](C)C(=O)OCC(C)C)ccc2c3c(c(=O)oc12)CCC3.
What is the InChIKey of 2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate?
The InChIKey is CQOHDQXSHMLOFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24O5/c1-11(2)10-23-19(21)13(4)24-17-9-8-15-14-6-5-7-16(14)20(22)25-18(15)12(17)3/h8-9,11,13H,5-7,10H2,1-4H3/t13-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate?
2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate has a molecular weight of 344.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate is sourced from PubChem (CID 7085288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).