(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one

C37H28O10 — CID 70183638

About (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one

(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one (PubChem CID 70183638) has the molecular formula C37H28O10 and a molecular weight of 632.62 g/mol. Its IUPAC name is (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one.

Molecular Properties

• Compound Name: (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one
• PubChem CID: 70183638
• Molecular Formula: C37H28O10
• Molecular Weight: 632.62 g/mol
• Exact Mass: 632.17
• IUPAC Name: (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one
• SMILES: COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5ccccc5oc4c3O[C@H]2CO)ccc1O.O=c1c2ccccc2oc2ccccc12
• InChI: InChI=1S/C24H20O8.C13H8O2/c1-28-17-9-12(7-8-15(17)26)21-19(11-25)31-24-22-14(10-18(29-2)23(24)32-21)20(27)13-5-3-4-6-16(13)30-22;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h3-10,19,21,25-26H,11H2,1-2H3;1-8H/t19-,21-;/m0./s1
• InChIKey: ZKCZWXXZINZNRS-RQBPZYBGSA-N
• XLogP: 6.49
• TPSA: 137.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.62
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one?

The IUPAC name of (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one (CID 70183638) is (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one.

What is the SMILES notation for (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one?

The canonical SMILES for (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one is COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5ccccc5oc4c3O[C@H]2CO)ccc1O.O=c1c2ccccc2oc2ccccc12.

What is the InChIKey of (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one?

The InChIKey is ZKCZWXXZINZNRS-RQBPZYBGSA-N. The full InChI is InChI=1S/C24H20O8.C13H8O2/c1-28-17-9-12(7-8-15(17)26)21-19(11-25)31-24-22-14(10-18(29-2)23(24)32-21)20(27)13-5-3-4-6-16(13)30-22;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h3-10,19,21,25-26H,11H2,1-2H3;1-8H/t19-,21-;/m0./s1.

What are the key properties of (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one?

(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one has a molecular weight of 632.62 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one is sourced from PubChem (CID 70183638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).