7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one

C23H24O6 — CID 11567425

IUPAC7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
SMILESCC(C)=CCc1c(O)cc(O)c2c(=O)c3cc4c(c(O)c3oc12)OC(C)(C)CC4
InChIInChI=1S/C23H24O6/c1-11(2)5-6-13-15(24)10-16(25)17-18(26)14-9-12-7-8-23(3,4)29-20(12)19(27)22(14)28-21(13)17/h5,9-10,24-25,27H,6-8H2,1-4H3
InChIKeyFPYCFXNJRWDWSN-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.68
Rot. Bonds2

About 7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one

7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one (PubChem CID 11567425) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is 7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one.

Molecular Properties

Compound Name7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
PubChem CID11567425
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
SMILESCC(C)=CCc1c(O)cc(O)c2c(=O)c3cc4c(c(O)c3oc12)OC(C)(C)CC4
InChIInChI=1S/C23H24O6/c1-11(2)5-6-13-15(24)10-16(25)17-18(26)14-9-12-7-8-23(3,4)29-20(12)19(27)22(14)28-21(13)17/h5,9-10,24-25,27H,6-8H2,1-4H3
InChIKeyFPYCFXNJRWDWSN-UHFFFAOYSA-N
XLogP4.68
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The IUPAC name of 7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one (CID 11567425) is 7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one.
What is the SMILES notation for 7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The canonical SMILES for 7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one is CC(C)=CCc1c(O)cc(O)c2c(=O)c3cc4c(c(O)c3oc12)OC(C)(C)CC4.
What is the InChIKey of 7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The InChIKey is FPYCFXNJRWDWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6/c1-11(2)5-6-13-15(24)10-16(25)17-18(26)14-9-12-7-8-23(3,4)29-20(12)19(27)22(14)28-21(13)17/h5,9-10,24-25,27H,6-8H2,1-4H3.
What are the key properties of 7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one?
7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one has a molecular weight of 396.44 g/mol, XLogP of 4.68, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one is sourced from PubChem (CID 11567425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).