5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one

C22H22O8 — CID 155528646

IUPAC5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
SMILESCOc1c(OC)c(OC)c2c(=O)c3c(O)c4c(cc3oc2c1OC)OC(C)(C)C=C4
InChIInChI=1S/C22H22O8/c1-22(2)8-7-10-11(30-22)9-12-13(15(10)23)16(24)14-17(25-3)19(26-4)21(28-6)20(27-5)18(14)29-12/h7-9,23H,1-6H3
InChIKeyHTKCMAWVRUHFSK-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.87
Rot. Bonds4

About 5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one

5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one (PubChem CID 155528646) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is 5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one.

Molecular Properties

Compound Name5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
PubChem CID155528646
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
SMILESCOc1c(OC)c(OC)c2c(=O)c3c(O)c4c(cc3oc2c1OC)OC(C)(C)C=C4
InChIInChI=1S/C22H22O8/c1-22(2)8-7-10-11(30-22)9-12-13(15(10)23)16(24)14-17(25-3)19(26-4)21(28-6)20(27-5)18(14)29-12/h7-9,23H,1-6H3
InChIKeyHTKCMAWVRUHFSK-UHFFFAOYSA-N
XLogP3.87
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one?
The IUPAC name of 5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one (CID 155528646) is 5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one.
What is the SMILES notation for 5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one?
The canonical SMILES for 5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one is COc1c(OC)c(OC)c2c(=O)c3c(O)c4c(cc3oc2c1OC)OC(C)(C)C=C4.
What is the InChIKey of 5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one?
The InChIKey is HTKCMAWVRUHFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O8/c1-22(2)8-7-10-11(30-22)9-12-13(15(10)23)16(24)14-17(25-3)19(26-4)21(28-6)20(27-5)18(14)29-12/h7-9,23H,1-6H3.
What are the key properties of 5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one?
5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one has a molecular weight of 414.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one is sourced from PubChem (CID 155528646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).