4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one

C19H18O4 — CID 54723704

IUPAC4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one
SMILESC[C@@H](O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m1/s1
InChIKeyZUJMMGHIYSAEOU-DOMZBBRYSA-N
MW310.35 g/mol
LogP3.40
Rot. Bonds4

About 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one

4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one (PubChem CID 54723704) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one
PubChem CID54723704
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one
SMILESC[C@@H](O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m1/s1
InChIKeyZUJMMGHIYSAEOU-DOMZBBRYSA-N
XLogP3.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one (CID 54723704) is 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one is C[C@@H](O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one?
The InChIKey is ZUJMMGHIYSAEOU-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m1/s1.
What are the key properties of 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one?
4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one has a molecular weight of 310.35 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one is sourced from PubChem (CID 54723704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).