3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one

C32H35NO10 — CID 73330897

IUPAC3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one
SMILESCOc1cc(C2Oc3cc(C4Oc5cc(OCCN6CCCCC6)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O
InChIInChI=1S/C32H35NO10/c1-39-24-13-18(5-7-21(24)35)31-27(17-34)41-23-8-6-19(14-25(23)42-31)32-30(38)29(37)28-22(36)15-20(16-26(28)43-32)40-12-11-33-9-3-2-4-10-33/h5-8,13-16,27,30-32,34-36,38H,2-4,9-12,17H2,1H3
InChIKeyNECBDAFQFKRPJW-UHFFFAOYSA-N
MW593.63 g/mol
LogP3.52
Rot. Bonds8

About 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one

3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one (PubChem CID 73330897) has the molecular formula C32H35NO10 and a molecular weight of 593.63 g/mol. Its IUPAC name is 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one
PubChem CID73330897
Molecular FormulaC32H35NO10
Molecular Weight593.63 g/mol
Exact Mass593.23
IUPAC Name3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one
SMILESCOc1cc(C2Oc3cc(C4Oc5cc(OCCN6CCCCC6)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O
InChIInChI=1S/C32H35NO10/c1-39-24-13-18(5-7-21(24)35)31-27(17-34)41-23-8-6-19(14-25(23)42-31)32-30(38)29(37)28-22(36)15-20(16-26(28)43-32)40-12-11-33-9-3-2-4-10-33/h5-8,13-16,27,30-32,34-36,38H,2-4,9-12,17H2,1H3
InChIKeyNECBDAFQFKRPJW-UHFFFAOYSA-N
XLogP3.52
TPSA147.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one?
The IUPAC name of 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one (CID 73330897) is 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one?
The canonical SMILES for 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one is COc1cc(C2Oc3cc(C4Oc5cc(OCCN6CCCCC6)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O.
What is the InChIKey of 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one?
The InChIKey is NECBDAFQFKRPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO10/c1-39-24-13-18(5-7-21(24)35)31-27(17-34)41-23-8-6-19(14-25(23)42-31)32-30(38)29(37)28-22(36)15-20(16-26(28)43-32)40-12-11-33-9-3-2-4-10-33/h5-8,13-16,27,30-32,34-36,38H,2-4,9-12,17H2,1H3.
What are the key properties of 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one?
3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one has a molecular weight of 593.63 g/mol, XLogP of 3.52, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-(2-piperidin-1-ylethoxy)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 73330897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).