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

C23H24O7 — CID 156771972

IUPAC3,7,9,12-tetrahydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
SMILESC=CC(C)(C)c1c(O)cc(O)c2c(=O)c3cc4c(c(O)c3oc12)OC(C)(C)C(O)C4
InChIInChI=1S/C23H24O7/c1-6-22(2,3)16-13(25)9-12(24)15-17(27)11-7-10-8-14(26)23(4,5)30-19(10)18(28)20(11)29-21(15)16/h6-7,9,14,24-26,28H,1,8H2,2-5H3
InChIKeySYCHNINGFBBEOB-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.60
Rot. Bonds2

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

3,7,9,12-tetrahydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-b]xanthen-6-one (PubChem CID 156771972) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is 3,7,9,12-tetrahydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-b]xanthen-6-one.

Molecular Properties

Compound Name3,7,9,12-tetrahydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
PubChem CID156771972
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Name3,7,9,12-tetrahydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
SMILESC=CC(C)(C)c1c(O)cc(O)c2c(=O)c3cc4c(c(O)c3oc12)OC(C)(C)C(O)C4
InChIInChI=1S/C23H24O7/c1-6-22(2,3)16-13(25)9-12(24)15-17(27)11-7-10-8-14(26)23(4,5)30-19(10)18(28)20(11)29-21(15)16/h6-7,9,14,24-26,28H,1,8H2,2-5H3
InChIKeySYCHNINGFBBEOB-UHFFFAOYSA-N
XLogP3.60
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,7,9,12-tetrahydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-b]xanthen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,7,9,12-tetrahydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The IUPAC name of 3,7,9,12-tetrahydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-b]xanthen-6-one (CID 156771972) is 3,7,9,12-tetrahydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-b]xanthen-6-one.
What is the SMILES notation for 3,7,9,12-tetrahydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The canonical SMILES for 3,7,9,12-tetrahydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-b]xanthen-6-one is C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3cc4c(c(O)c3oc12)OC(C)(C)C(O)C4.
What is the InChIKey of 3,7,9,12-tetrahydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The InChIKey is SYCHNINGFBBEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O7/c1-6-22(2,3)16-13(25)9-12(24)15-17(27)11-7-10-8-14(26)23(4,5)30-19(10)18(28)20(11)29-21(15)16/h6-7,9,14,24-26,28H,1,8H2,2-5H3.
What are the key properties of 3,7,9,12-tetrahydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-b]xanthen-6-one?
3,7,9,12-tetrahydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-b]xanthen-6-one has a molecular weight of 412.44 g/mol, XLogP of 3.60, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9,12-tetrahydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-b]xanthen-6-one is sourced from PubChem (CID 156771972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).