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

C17H16O5 — CID 121484594

IUPAC(4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one
SMILESCOc1cc([C@@H]2CC(=O)Oc3cc(C)cc(O)c32)ccc1O
InChIInChI=1S/C17H16O5/c1-9-5-13(19)17-11(8-16(20)22-15(17)6-9)10-3-4-12(18)14(7-10)21-2/h3-7,11,18-19H,8H2,1-2H3/t11-/m0/s1
InChIKeyMWXZMODKQTZDPU-NSHDSACASA-N
MW300.31 g/mol
LogP2.86
Rot. Bonds2

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

(4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one (PubChem CID 121484594) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one
PubChem CID121484594
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name(4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one
SMILESCOc1cc([C@@H]2CC(=O)Oc3cc(C)cc(O)c32)ccc1O
InChIInChI=1S/C17H16O5/c1-9-5-13(19)17-11(8-16(20)22-15(17)6-9)10-3-4-12(18)14(7-10)21-2/h3-7,11,18-19H,8H2,1-2H3/t11-/m0/s1
InChIKeyMWXZMODKQTZDPU-NSHDSACASA-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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Related Compounds

4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one
CID 166157634
4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione
CID 102564540
(4R)-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione
CID 99998666
(4R)-4-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125428741
(4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one
CID 166157644
4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 101088863
4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane
CID 145124096
(4S)-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 71533318
7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[2-(4-hydroxyphenyl)ethenyl]-3,4-dihydrochromen-2-one
CID 75954573
5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 11460348
4-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy-3,4-dihydrochromen-2-one
CID 102564866
(4R)-7-ethoxy-4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;(4S)-7-ethoxy-4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 158798146

Frequently Asked Questions

What is the IUPAC name of (4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one?
The IUPAC name of (4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one (CID 121484594) is (4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for (4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one?
The canonical SMILES for (4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one is COc1cc([C@@H]2CC(=O)Oc3cc(C)cc(O)c32)ccc1O.
What is the InChIKey of (4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one?
The InChIKey is MWXZMODKQTZDPU-NSHDSACASA-N. The full InChI is InChI=1S/C17H16O5/c1-9-5-13(19)17-11(8-16(20)22-15(17)6-9)10-3-4-12(18)14(7-10)21-2/h3-7,11,18-19H,8H2,1-2H3/t11-/m0/s1.
What are the key properties of (4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one?
(4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-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 (4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 121484594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).