3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione

C28H32O7 — CID 135955994

IUPAC3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(O)=Cc2oc3cc(O)c4c(c3c(=O)c21)OC(C)(C)C(O)C4
InChIInChI=1S/C28H32O7/c1-14(2)7-9-28(10-8-15(3)4)23-20(13-18(30)26(28)33)34-19-12-17(29)16-11-21(31)27(5,6)35-25(16)22(19)24(23)32/h7-8,12-13,21,29-31H,9-11H2,1-6H3
InChIKeyDGXWRPLNNOCAPN-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.01
Rot. Bonds4

About 3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione

3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione (PubChem CID 135955994) has the molecular formula C28H32O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is 3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione.

Molecular Properties

Compound Name3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione
PubChem CID135955994
Molecular FormulaC28H32O7
Molecular Weight480.56 g/mol
Exact Mass480.21
IUPAC Name3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(O)=Cc2oc3cc(O)c4c(c3c(=O)c21)OC(C)(C)C(O)C4
InChIInChI=1S/C28H32O7/c1-14(2)7-9-28(10-8-15(3)4)23-20(13-18(30)26(28)33)34-19-12-17(29)16-11-21(31)27(5,6)35-25(16)22(19)24(23)32/h7-8,12-13,21,29-31H,9-11H2,1-6H3
InChIKeyDGXWRPLNNOCAPN-UHFFFAOYSA-N
XLogP5.01
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione?
The IUPAC name of 3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione (CID 135955994) is 3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione.
What is the SMILES notation for 3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione?
The canonical SMILES for 3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione is CC(C)=CCC1(CC=C(C)C)C(=O)C(O)=Cc2oc3cc(O)c4c(c3c(=O)c21)OC(C)(C)C(O)C4.
What is the InChIKey of 3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione?
The InChIKey is DGXWRPLNNOCAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O7/c1-14(2)7-9-28(10-8-15(3)4)23-20(13-18(30)26(28)33)34-19-12-17(29)16-11-21(31)27(5,6)35-25(16)22(19)24(23)32/h7-8,12-13,21,29-31H,9-11H2,1-6H3.
What are the key properties of 3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione?
3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione has a molecular weight of 480.56 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione is sourced from PubChem (CID 135955994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).