methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate

C18H16O5 — CID 7085258

IUPACmethyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
SMILESCC[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)OC
InChIInChI=1S/C18H16O5/c1-3-15(18(20)21-2)22-11-8-9-13-12-6-4-5-7-14(12)17(19)23-16(13)10-11/h4-10,15H,3H2,1-2H3/t15-/m0/s1
InChIKeyPGKDJZMJACWPLJ-HNNXBMFYSA-N
MW312.32 g/mol
LogP3.28
Rot. Bonds4

About methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate

methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate (PubChem CID 7085258) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
PubChem CID7085258
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Namemethyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
SMILESCC[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)OC
InChIInChI=1S/C18H16O5/c1-3-15(18(20)21-2)22-11-8-9-13-12-6-4-5-7-14(12)17(19)23-16(13)10-11/h4-10,15H,3H2,1-2H3/t15-/m0/s1
InChIKeyPGKDJZMJACWPLJ-HNNXBMFYSA-N
XLogP3.28
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 23736487
methyl (2R)-2-(6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetate
CID 7345331
3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one
CID 914972
(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid
CID 3322999
methyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate
CID 23987620
ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
CID 4187099
2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 782946
ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 1009323
propan-2-yl 2-(6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 701972
ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate
CID 102074481
2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
CID 2791955

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate?
The IUPAC name of methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate (CID 7085258) is methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate.
What is the SMILES notation for methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate?
The canonical SMILES for methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate is CC[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate?
The InChIKey is PGKDJZMJACWPLJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16O5/c1-3-15(18(20)21-2)22-11-8-9-13-12-6-4-5-7-14(12)17(19)23-16(13)10-11/h4-10,15H,3H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate?
methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate has a molecular weight of 312.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate is sourced from PubChem (CID 7085258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).