(4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one

C17H16O5 — CID 166157644

IUPAC(4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one
SMILESCOc1cc([C@H]2CC(=O)Oc3cc(O)c(C)cc32)ccc1O
InChIInChI=1S/C17H16O5/c1-9-5-12-11(7-17(20)22-15(12)8-14(9)19)10-3-4-13(18)16(6-10)21-2/h3-6,8,11,18-19H,7H2,1-2H3/t11-/m1/s1
InChIKeyJRKUGARVPLRXKK-LLVKDONJSA-N
MW300.31 g/mol
LogP2.86
Rot. Bonds2

About (4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one

(4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one (PubChem CID 166157644) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one
PubChem CID166157644
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name(4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one
SMILESCOc1cc([C@H]2CC(=O)Oc3cc(O)c(C)cc32)ccc1O
InChIInChI=1S/C17H16O5/c1-9-5-12-11(7-17(20)22-15(12)8-14(9)19)10-3-4-13(18)16(6-10)21-2/h3-6,8,11,18-19H,7H2,1-2H3/t11-/m1/s1
InChIKeyJRKUGARVPLRXKK-LLVKDONJSA-N
XLogP2.86
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one?
The IUPAC name of (4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one (CID 166157644) is (4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for (4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one?
The canonical SMILES for (4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one is COc1cc([C@H]2CC(=O)Oc3cc(O)c(C)cc32)ccc1O.
What is the InChIKey of (4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one?
The InChIKey is JRKUGARVPLRXKK-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16O5/c1-9-5-12-11(7-17(20)22-15(12)8-14(9)19)10-3-4-13(18)16(6-10)21-2/h3-6,8,11,18-19H,7H2,1-2H3/t11-/m1/s1.
What are the key properties of (4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one?
(4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one has a molecular weight of 300.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 166157644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).