3-[2-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-3-methoxyphenyl]-7-hydroxychromen-4-one

C21H20O7 — CID 5379641

IUPAC3-[2-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-3-methoxyphenyl]-7-hydroxychromen-4-one
SMILESCOc1c(O)cc(O)c(-c2coc3cc(O)ccc3c2=O)c1CC1OC1(C)C
InChIInChI=1S/C21H20O7/c1-21(2)17(28-21)7-12-18(14(23)8-15(24)20(12)26-3)13-9-27-16-6-10(22)4-5-11(16)19(13)25/h4-6,8-9,17,22-24H,7H2,1-3H3
InChIKeyPSOKATNTSOVVBF-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.31
Rot. Bonds4

About 3-[2-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-3-methoxyphenyl]-7-hydroxychromen-4-one

3-[2-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-3-methoxyphenyl]-7-hydroxychromen-4-one (PubChem CID 5379641) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-[2-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-3-methoxyphenyl]-7-hydroxychromen-4-one.

Molecular Properties

Compound Name3-[2-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-3-methoxyphenyl]-7-hydroxychromen-4-one
PubChem CID5379641
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name3-[2-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-3-methoxyphenyl]-7-hydroxychromen-4-one
SMILESCOc1c(O)cc(O)c(-c2coc3cc(O)ccc3c2=O)c1CC1OC1(C)C
InChIInChI=1S/C21H20O7/c1-21(2)17(28-21)7-12-18(14(23)8-15(24)20(12)26-3)13-9-27-16-6-10(22)4-5-11(16)19(13)25/h4-6,8-9,17,22-24H,7H2,1-3H3
InChIKeyPSOKATNTSOVVBF-UHFFFAOYSA-N
XLogP3.31
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-2,5-dimethoxyphenyl)-7-hydroxychromen-4-one
CID 69367923
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
7-hydroxy-3-(8-methoxy-2,2-dimethylchromen-6-yl)chromen-4-one
CID 15139682
3-(3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxychromen-4-one
CID 102342417
7-hydroxy-3-methylchromen-4-one
CID 13419593
3-(4-acetylphenyl)-7-hydroxychromen-4-one
CID 71506237
7-hydroxy-3-[2,4,5-tri(propan-2-yl)phenyl]chromen-4-one
CID 11024901
7-hydroxy-3-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one
CID 5320772
7-hydroxy-3-[4-[2-hydroxy-5-(7-hydroxy-4-oxochromen-3-yl)phenoxy]phenyl]chromen-4-one
CID 59021643
3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one
CID 10804003
3-(4-fluoro-2-methylphenyl)-7-hydroxychromen-4-one
CID 71483517
4-(7-hydroxy-4-oxochromen-3-yl)benzoic acid
CID 67365953

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-3-methoxyphenyl]-7-hydroxychromen-4-one?
The IUPAC name of 3-[2-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-3-methoxyphenyl]-7-hydroxychromen-4-one (CID 5379641) is 3-[2-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-3-methoxyphenyl]-7-hydroxychromen-4-one.
What is the SMILES notation for 3-[2-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-3-methoxyphenyl]-7-hydroxychromen-4-one?
The canonical SMILES for 3-[2-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-3-methoxyphenyl]-7-hydroxychromen-4-one is COc1c(O)cc(O)c(-c2coc3cc(O)ccc3c2=O)c1CC1OC1(C)C.
What is the InChIKey of 3-[2-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-3-methoxyphenyl]-7-hydroxychromen-4-one?
The InChIKey is PSOKATNTSOVVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-21(2)17(28-21)7-12-18(14(23)8-15(24)20(12)26-3)13-9-27-16-6-10(22)4-5-11(16)19(13)25/h4-6,8-9,17,22-24H,7H2,1-3H3.
What are the key properties of 3-[2-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-3-methoxyphenyl]-7-hydroxychromen-4-one?
3-[2-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-3-methoxyphenyl]-7-hydroxychromen-4-one has a molecular weight of 384.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-3-methoxyphenyl]-7-hydroxychromen-4-one is sourced from PubChem (CID 5379641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).