[3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate

C18H18O5 — CID 821291

IUPAC[3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
SMILESCOc1ccc2c(c1)O[C@@H](c1cccc(OC(C)=O)c1)C[C@@H]2O
InChIInChI=1S/C18H18O5/c1-11(19)22-14-5-3-4-12(8-14)17-10-16(20)15-7-6-13(21-2)9-18(15)23-17/h3-9,16-17,20H,10H2,1-2H3/t16-,17+/m0/s1
InChIKeyUORGIJVGXRVGCF-DLBZAZTESA-N
MW314.34 g/mol
LogP3.18
Rot. Bonds3

About [3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate

[3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate (PubChem CID 821291) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is [3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
PubChem CID821291
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name[3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
SMILESCOc1ccc2c(c1)O[C@@H](c1cccc(OC(C)=O)c1)C[C@@H]2O
InChIInChI=1S/C18H18O5/c1-11(19)22-14-5-3-4-12(8-14)17-10-16(20)15-7-6-13(21-2)9-18(15)23-17/h3-9,16-17,20H,10H2,1-2H3/t16-,17+/m0/s1
InChIKeyUORGIJVGXRVGCF-DLBZAZTESA-N
XLogP3.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-2-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714356
(4S)-7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 104948683
2-(3-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 114714377
(4R)-2-(4-fluoro-3-methylphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104948583
(4R)-2-(3-chloro-4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104948581
7-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714285
2-(3-bromo-4-chlorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 114714248
[3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate
CID 54059922
2-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 114714374
(4S)-2-(3-ethoxyphenyl)-7-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 104951800
2-(3-ethoxyphenyl)-7-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 114715708
(2S,4S)-5,7-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 10755627

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate?
The IUPAC name of [3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate (CID 821291) is [3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate is COc1ccc2c(c1)O[C@@H](c1cccc(OC(C)=O)c1)C[C@@H]2O.
What is the InChIKey of [3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate?
The InChIKey is UORGIJVGXRVGCF-DLBZAZTESA-N. The full InChI is InChI=1S/C18H18O5/c1-11(19)22-14-5-3-4-12(8-14)17-10-16(20)15-7-6-13(21-2)9-18(15)23-17/h3-9,16-17,20H,10H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of [3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate?
[3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate has a molecular weight of 314.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate is sourced from PubChem (CID 821291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).