1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one

C25H26O6 — CID 74976190

IUPAC1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
SMILESC=C(C)C(O)Cc1ccc(O)c2c(=O)c3c4c(c(C)cc3oc12)OCC(C(=C)C)C4O
InChIInChI=1S/C25H26O6/c1-11(2)15-10-30-24-13(5)8-18-20(21(24)22(15)28)23(29)19-16(26)7-6-14(25(19)31-18)9-17(27)12(3)4/h6-8,15,17,22,26-28H,1,3,9-10H2,2,4-5H3
InChIKeyFWZVIXCVUFFFJG-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.06
Rot. Bonds4

About 1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one

1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one (PubChem CID 74976190) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one.

Molecular Properties

Compound Name1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
PubChem CID74976190
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
SMILESC=C(C)C(O)Cc1ccc(O)c2c(=O)c3c4c(c(C)cc3oc12)OCC(C(=C)C)C4O
InChIInChI=1S/C25H26O6/c1-11(2)15-10-30-24-13(5)8-18-20(21(24)22(15)28)23(29)19-16(26)7-6-14(25(19)31-18)9-17(27)12(3)4/h6-8,15,17,22,26-28H,1,3,9-10H2,2,4-5H3
InChIKeyFWZVIXCVUFFFJG-UHFFFAOYSA-N
XLogP4.06
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.06
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 1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The IUPAC name of 1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one (CID 74976190) is 1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one.
What is the SMILES notation for 1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The canonical SMILES for 1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one is C=C(C)C(O)Cc1ccc(O)c2c(=O)c3c4c(c(C)cc3oc12)OCC(C(=C)C)C4O.
What is the InChIKey of 1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The InChIKey is FWZVIXCVUFFFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c1-11(2)15-10-30-24-13(5)8-18-20(21(24)22(15)28)23(29)19-16(26)7-6-14(25(19)31-18)9-17(27)12(3)4/h6-8,15,17,22,26-28H,1,3,9-10H2,2,4-5H3.
What are the key properties of 1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one has a molecular weight of 422.48 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one is sourced from PubChem (CID 74976190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).