[4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate

C22H22O8 — CID 162863077

IUPAC[4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(C2CC(=O)c3c(O)c(C)c(OC(C)=O)c(C)c3O2)ccc1OC(C)=O
InChIInChI=1S/C22H22O8/c1-10-20(26)19-15(25)9-17(30-22(19)11(2)21(10)29-13(4)24)14-6-7-16(28-12(3)23)18(8-14)27-5/h6-8,17,26H,9H2,1-5H3
InChIKeyAOLRIXVCSLTLKV-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.57
Rot. Bonds4

About [4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate

[4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate (PubChem CID 162863077) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is [4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate
PubChem CID162863077
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name[4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(C2CC(=O)c3c(O)c(C)c(OC(C)=O)c(C)c3O2)ccc1OC(C)=O
InChIInChI=1S/C22H22O8/c1-10-20(26)19-15(25)9-17(30-22(19)11(2)21(10)29-13(4)24)14-6-7-16(28-12(3)23)18(8-14)27-5/h6-8,17,26H,9H2,1-5H3
InChIKeyAOLRIXVCSLTLKV-UHFFFAOYSA-N
XLogP3.57
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
CID 141392806
5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 42608015
[2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
CID 58051769
(2S)-2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-2,3-dihydrochromen-4-one
CID 163028727
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
CID 163064511
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 56850105
2-(2,4-dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 44608053
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-2,3-dihydrochromen-4-one
CID 163046373
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 71504671
(2R)-2-(3-hydroxy-4-methoxyphenyl)-5,9,10-trimethyl-2,3-dihydropyrano[2,3-h]chromene-4,8-dione
CID 42506631
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 9498525
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558

Frequently Asked Questions

What is the IUPAC name of [4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate?
The IUPAC name of [4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate (CID 162863077) is [4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate is COc1cc(C2CC(=O)c3c(O)c(C)c(OC(C)=O)c(C)c3O2)ccc1OC(C)=O.
What is the InChIKey of [4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate?
The InChIKey is AOLRIXVCSLTLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O8/c1-10-20(26)19-15(25)9-17(30-22(19)11(2)21(10)29-13(4)24)14-6-7-16(28-12(3)23)18(8-14)27-5/h6-8,17,26H,9H2,1-5H3.
What are the key properties of [4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate?
[4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate has a molecular weight of 414.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 162863077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).