6-hydroxy-3,3-dimethyl-9-prop-1-en-2-yl-9,10-dihydro-8H-pyrano[2,3-c]xanthene-7,11-dione

C21H20O5 — CID 10736715

IUPAC6-hydroxy-3,3-dimethyl-9-prop-1-en-2-yl-9,10-dihydro-8H-pyrano[2,3-c]xanthene-7,11-dione
SMILESC=C(C)C1CC(=O)c2oc3c4c(cc(O)c3c(=O)c2C1)OC(C)(C)C=C4
InChIInChI=1S/C21H20O5/c1-10(2)11-7-13-18(24)17-14(22)9-16-12(5-6-21(3,4)26-16)20(17)25-19(13)15(23)8-11/h5-6,9,11,22H,1,7-8H2,2-4H3
InChIKeyXCESLDIMJGQRPW-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.00
Rot. Bonds1

About 6-hydroxy-3,3-dimethyl-9-prop-1-en-2-yl-9,10-dihydro-8H-pyrano[2,3-c]xanthene-7,11-dione

6-hydroxy-3,3-dimethyl-9-prop-1-en-2-yl-9,10-dihydro-8H-pyrano[2,3-c]xanthene-7,11-dione (PubChem CID 10736715) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 6-hydroxy-3,3-dimethyl-9-prop-1-en-2-yl-9,10-dihydro-8H-pyrano[2,3-c]xanthene-7,11-dione.

Molecular Properties

Compound Name6-hydroxy-3,3-dimethyl-9-prop-1-en-2-yl-9,10-dihydro-8H-pyrano[2,3-c]xanthene-7,11-dione
PubChem CID10736715
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name6-hydroxy-3,3-dimethyl-9-prop-1-en-2-yl-9,10-dihydro-8H-pyrano[2,3-c]xanthene-7,11-dione
SMILESC=C(C)C1CC(=O)c2oc3c4c(cc(O)c3c(=O)c2C1)OC(C)(C)C=C4
InChIInChI=1S/C21H20O5/c1-10(2)11-7-13-18(24)17-14(22)9-16-12(5-6-21(3,4)26-16)20(17)25-19(13)15(23)8-11/h5-6,9,11,22H,1,7-8H2,2-4H3
InChIKeyXCESLDIMJGQRPW-UHFFFAOYSA-N
XLogP4.00
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-hydroxy-3,3-dimethyl-9-prop-1-en-2-yl-9,10-dihydro-8H-pyrano[2,3-c]xanthene-7,11-dione?
The IUPAC name of 6-hydroxy-3,3-dimethyl-9-prop-1-en-2-yl-9,10-dihydro-8H-pyrano[2,3-c]xanthene-7,11-dione (CID 10736715) is 6-hydroxy-3,3-dimethyl-9-prop-1-en-2-yl-9,10-dihydro-8H-pyrano[2,3-c]xanthene-7,11-dione.
What is the SMILES notation for 6-hydroxy-3,3-dimethyl-9-prop-1-en-2-yl-9,10-dihydro-8H-pyrano[2,3-c]xanthene-7,11-dione?
The canonical SMILES for 6-hydroxy-3,3-dimethyl-9-prop-1-en-2-yl-9,10-dihydro-8H-pyrano[2,3-c]xanthene-7,11-dione is C=C(C)C1CC(=O)c2oc3c4c(cc(O)c3c(=O)c2C1)OC(C)(C)C=C4.
What is the InChIKey of 6-hydroxy-3,3-dimethyl-9-prop-1-en-2-yl-9,10-dihydro-8H-pyrano[2,3-c]xanthene-7,11-dione?
The InChIKey is XCESLDIMJGQRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-10(2)11-7-13-18(24)17-14(22)9-16-12(5-6-21(3,4)26-16)20(17)25-19(13)15(23)8-11/h5-6,9,11,22H,1,7-8H2,2-4H3.
What are the key properties of 6-hydroxy-3,3-dimethyl-9-prop-1-en-2-yl-9,10-dihydro-8H-pyrano[2,3-c]xanthene-7,11-dione?
6-hydroxy-3,3-dimethyl-9-prop-1-en-2-yl-9,10-dihydro-8H-pyrano[2,3-c]xanthene-7,11-dione has a molecular weight of 352.39 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3,3-dimethyl-9-prop-1-en-2-yl-9,10-dihydro-8H-pyrano[2,3-c]xanthene-7,11-dione is sourced from PubChem (CID 10736715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).