2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one

C18H18O7 — CID 170565098

IUPAC2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one
SMILESO=c1cc(CCc2ccccc2OCO)oc2c1C1OC1C(O)C2O
InChIInChI=1S/C18H18O7/c19-8-23-12-4-2-1-3-9(12)5-6-10-7-11(20)13-16(24-10)14(21)15(22)18-17(13)25-18/h1-4,7,14-15,17-19,21-22H,5-6,8H2
InChIKeyKQBTZQSDMVYIOB-UHFFFAOYSA-N
MW346.34 g/mol
LogP0.60
Rot. Bonds5

About 2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one

2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one (PubChem CID 170565098) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one.

Molecular Properties

Compound Name2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one
PubChem CID170565098
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one
SMILESO=c1cc(CCc2ccccc2OCO)oc2c1C1OC1C(O)C2O
InChIInChI=1S/C18H18O7/c19-8-23-12-4-2-1-3-9(12)5-6-10-7-11(20)13-16(24-10)14(21)15(22)18-17(13)25-18/h1-4,7,14-15,17-19,21-22H,5-6,8H2
InChIKeyKQBTZQSDMVYIOB-UHFFFAOYSA-N
XLogP0.60
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione
CID 162894270
7-hydroxy-2-(2-phenylethyl)-6-[[(6S,7R)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one
CID 5320527
(5R,6S,7R)-5,6-dihydroxy-7-(hydroxymethyl)-2-(2-phenylethyl)-6,7-dihydro-5H-pyrano[2,3-b]pyran-4-one
CID 154572705
2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one
CID 10308881
2-(2-ethylphenyl)-6-[[(5S,6S,7R,8S)-2-(2-ethylphenyl)-6,7,8-trihydroxy-4-oxo-5,6,7,8-tetrahydrochromen-5-yl]oxy]-7-hydroxychromen-4-one
CID 175575220
(2-aminophenoxy)methanol
CID 22976615
1-[2-(hydroxymethoxy)phenyl]propan-2-ol
CID 141136769
1-(4-fluorophenyl)-2-[2-(2-hydroxyethyl)phenoxy]ethanone
CID 107712874
5-[[2-(2-hydroxyethyl)phenoxy]methyl]-1,2-oxazole-3-carboxylic acid
CID 107711662
2-[2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]ethanol
CID 107712859
4-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 107712438
3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile
CID 107713929

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one?
The IUPAC name of 2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one (CID 170565098) is 2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one.
What is the SMILES notation for 2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one?
The canonical SMILES for 2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one is O=c1cc(CCc2ccccc2OCO)oc2c1C1OC1C(O)C2O.
What is the InChIKey of 2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one?
The InChIKey is KQBTZQSDMVYIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c19-8-23-12-4-2-1-3-9(12)5-6-10-7-11(20)13-16(24-10)14(21)15(22)18-17(13)25-18/h1-4,7,14-15,17-19,21-22H,5-6,8H2.
What are the key properties of 2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one?
2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one has a molecular weight of 346.34 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one is sourced from PubChem (CID 170565098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).