butyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate

C23H22O5 — CID 45257856

IUPACbutyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
SMILESCCCCOC(=O)[C@@H]1COc2c(c(=O)oc3ccccc23)[C@H]1c1ccccc1
InChIInChI=1S/C23H22O5/c1-2-3-13-26-22(24)17-14-27-21-16-11-7-8-12-18(16)28-23(25)20(21)19(17)15-9-5-4-6-10-15/h4-12,17,19H,2-3,13-14H2,1H3/t17-,19+/m1/s1
InChIKeyVINUQQAOSNLJAM-MJGOQNOKSA-N
MW378.42 g/mol
LogP4.28
Rot. Bonds5

About butyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate

butyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate (PubChem CID 45257856) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is butyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate.

Molecular Properties

Compound Namebutyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
PubChem CID45257856
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Namebutyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
SMILESCCCCOC(=O)[C@@H]1COc2c(c(=O)oc3ccccc23)[C@H]1c1ccccc1
InChIInChI=1S/C23H22O5/c1-2-3-13-26-22(24)17-14-27-21-16-11-7-8-12-18(16)28-23(25)20(21)19(17)15-9-5-4-6-10-15/h4-12,17,19H,2-3,13-14H2,1H3/t17-,19+/m1/s1
InChIKeyVINUQQAOSNLJAM-MJGOQNOKSA-N
XLogP4.28
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate?
The IUPAC name of butyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate (CID 45257856) is butyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate.
What is the SMILES notation for butyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate?
The canonical SMILES for butyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate is CCCCOC(=O)[C@@H]1COc2c(c(=O)oc3ccccc23)[C@H]1c1ccccc1.
What is the InChIKey of butyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate?
The InChIKey is VINUQQAOSNLJAM-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H22O5/c1-2-3-13-26-22(24)17-14-27-21-16-11-7-8-12-18(16)28-23(25)20(21)19(17)15-9-5-4-6-10-15/h4-12,17,19H,2-3,13-14H2,1H3/t17-,19+/m1/s1.
What are the key properties of butyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate?
butyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate has a molecular weight of 378.42 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate is sourced from PubChem (CID 45257856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).