(4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one

C18H18O5 — CID 6540146

IUPAC(4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
SMILESCOc1ccc([C@@H]2CC(=O)Oc3cc(OC)cc(OC)c32)cc1
InChIInChI=1S/C18H18O5/c1-20-12-6-4-11(5-7-12)14-10-17(19)23-16-9-13(21-2)8-15(22-3)18(14)16/h4-9,14H,10H2,1-3H3/t14-/m0/s1
InChIKeyCOOUEGPUMYEYNP-AWEZNQCLSA-N
MW314.34 g/mol
LogP3.15
Rot. Bonds4

About (4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one

(4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one (PubChem CID 6540146) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
PubChem CID6540146
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
SMILESCOc1ccc([C@@H]2CC(=O)Oc3cc(OC)cc(OC)c32)cc1
InChIInChI=1S/C18H18O5/c1-20-12-6-4-11(5-7-12)14-10-17(19)23-16-9-13(21-2)8-15(22-3)18(14)16/h4-9,14H,10H2,1-3H3/t14-/m0/s1
InChIKeyCOOUEGPUMYEYNP-AWEZNQCLSA-N
XLogP3.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
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 (4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one?
The IUPAC name of (4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one (CID 6540146) is (4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for (4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for (4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one is COc1ccc([C@@H]2CC(=O)Oc3cc(OC)cc(OC)c32)cc1.
What is the InChIKey of (4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one?
The InChIKey is COOUEGPUMYEYNP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18O5/c1-20-12-6-4-11(5-7-12)14-10-17(19)23-16-9-13(21-2)8-15(22-3)18(14)16/h4-9,14H,10H2,1-3H3/t14-/m0/s1.
What are the key properties of (4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one?
(4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one has a molecular weight of 314.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 6540146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).