1,3,6,8-tetrahydroxy-2,7-dimethoxy-4-[phenyl-(2,4,5-trimethoxyphenyl)methyl]xanthen-9-one

C31H28O11 — CID 71482744

IUPAC1,3,6,8-tetrahydroxy-2,7-dimethoxy-4-[phenyl-(2,4,5-trimethoxyphenyl)methyl]xanthen-9-one
SMILESCOc1cc(OC)c(C(c2ccccc2)c2c(O)c(OC)c(O)c3c(=O)c4c(O)c(OC)c(O)cc4oc23)cc1OC
InChIInChI=1S/C31H28O11/c1-37-17-13-19(39-3)18(38-2)11-15(17)21(14-9-7-6-8-10-14)23-27(35)31(41-5)28(36)24-25(33)22-20(42-30(23)24)12-16(32)29(40-4)26(22)34/h6-13,21,32,34-36H,1-5H3
InChIKeyDBIPPHQXGXTCPX-UHFFFAOYSA-N
MW576.55 g/mol
LogP4.99
Rot. Bonds8

About 1,3,6,8-tetrahydroxy-2,7-dimethoxy-4-[phenyl-(2,4,5-trimethoxyphenyl)methyl]xanthen-9-one

1,3,6,8-tetrahydroxy-2,7-dimethoxy-4-[phenyl-(2,4,5-trimethoxyphenyl)methyl]xanthen-9-one (PubChem CID 71482744) has the molecular formula C31H28O11 and a molecular weight of 576.55 g/mol. Its IUPAC name is 1,3,6,8-tetrahydroxy-2,7-dimethoxy-4-[phenyl-(2,4,5-trimethoxyphenyl)methyl]xanthen-9-one.

Molecular Properties

Compound Name1,3,6,8-tetrahydroxy-2,7-dimethoxy-4-[phenyl-(2,4,5-trimethoxyphenyl)methyl]xanthen-9-one
PubChem CID71482744
Molecular FormulaC31H28O11
Molecular Weight576.55 g/mol
Exact Mass576.16
IUPAC Name1,3,6,8-tetrahydroxy-2,7-dimethoxy-4-[phenyl-(2,4,5-trimethoxyphenyl)methyl]xanthen-9-one
SMILESCOc1cc(OC)c(C(c2ccccc2)c2c(O)c(OC)c(O)c3c(=O)c4c(O)c(OC)c(O)cc4oc23)cc1OC
InChIInChI=1S/C31H28O11/c1-37-17-13-19(39-3)18(38-2)11-15(17)21(14-9-7-6-8-10-14)23-27(35)31(41-5)28(36)24-25(33)22-20(42-30(23)24)12-16(32)29(40-4)26(22)34/h6-13,21,32,34-36H,1-5H3
InChIKeyDBIPPHQXGXTCPX-UHFFFAOYSA-N
XLogP4.99
TPSA157.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetrahydroxy-2,7-dimethoxy-4-[phenyl-(2,4,5-trimethoxyphenyl)methyl]xanthen-9-one?
The IUPAC name of 1,3,6,8-tetrahydroxy-2,7-dimethoxy-4-[phenyl-(2,4,5-trimethoxyphenyl)methyl]xanthen-9-one (CID 71482744) is 1,3,6,8-tetrahydroxy-2,7-dimethoxy-4-[phenyl-(2,4,5-trimethoxyphenyl)methyl]xanthen-9-one.
What is the SMILES notation for 1,3,6,8-tetrahydroxy-2,7-dimethoxy-4-[phenyl-(2,4,5-trimethoxyphenyl)methyl]xanthen-9-one?
The canonical SMILES for 1,3,6,8-tetrahydroxy-2,7-dimethoxy-4-[phenyl-(2,4,5-trimethoxyphenyl)methyl]xanthen-9-one is COc1cc(OC)c(C(c2ccccc2)c2c(O)c(OC)c(O)c3c(=O)c4c(O)c(OC)c(O)cc4oc23)cc1OC.
What is the InChIKey of 1,3,6,8-tetrahydroxy-2,7-dimethoxy-4-[phenyl-(2,4,5-trimethoxyphenyl)methyl]xanthen-9-one?
The InChIKey is DBIPPHQXGXTCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O11/c1-37-17-13-19(39-3)18(38-2)11-15(17)21(14-9-7-6-8-10-14)23-27(35)31(41-5)28(36)24-25(33)22-20(42-30(23)24)12-16(32)29(40-4)26(22)34/h6-13,21,32,34-36H,1-5H3.
What are the key properties of 1,3,6,8-tetrahydroxy-2,7-dimethoxy-4-[phenyl-(2,4,5-trimethoxyphenyl)methyl]xanthen-9-one?
1,3,6,8-tetrahydroxy-2,7-dimethoxy-4-[phenyl-(2,4,5-trimethoxyphenyl)methyl]xanthen-9-one has a molecular weight of 576.55 g/mol, XLogP of 4.99, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetrahydroxy-2,7-dimethoxy-4-[phenyl-(2,4,5-trimethoxyphenyl)methyl]xanthen-9-one is sourced from PubChem (CID 71482744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).