3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C23H22O10 — CID 3811495

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1c(-c2ccc3c(c2)OCCO3)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
InChIInChI=1S/C23H22O10/c24-9-18-20(26)21(27)22(28)23(33-18)32-12-2-3-13-16(8-12)31-10-14(19(13)25)11-1-4-15-17(7-11)30-6-5-29-15/h1-4,7-8,10,18,20-24,26-28H,5-6,9H2
InChIKeyBAIAFWNWTHLWBX-UHFFFAOYSA-N
MW458.42 g/mol
LogP0.41
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 3811495) has the molecular formula C23H22O10 and a molecular weight of 458.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID3811495
Molecular FormulaC23H22O10
Molecular Weight458.42 g/mol
Exact Mass458.12
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1c(-c2ccc3c(c2)OCCO3)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
InChIInChI=1S/C23H22O10/c24-9-18-20(26)21(27)22(28)23(33-18)32-12-2-3-13-16(8-12)31-10-14(19(13)25)11-1-4-15-17(7-11)30-6-5-29-15/h1-4,7-8,10,18,20-24,26-28H,5-6,9H2
InChIKeyBAIAFWNWTHLWBX-UHFFFAOYSA-N
XLogP0.41
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 3811495) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is BAIAFWNWTHLWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O10/c24-9-18-20(26)21(27)22(28)23(33-18)32-12-2-3-13-16(8-12)31-10-14(19(13)25)11-1-4-15-17(7-11)30-6-5-29-15/h1-4,7-8,10,18,20-24,26-28H,5-6,9H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 458.42 g/mol, XLogP of 0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 3811495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).