6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione

C24H28O6 — CID 91934956

IUPAC6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione
SMILESC=CC(C)(C)C1=C(OC)CC(=O)C2C(=O)c3c(cc(O)c(O)c3CC=C(C)C)OC12
InChIInChI=1S/C24H28O6/c1-7-24(4,5)20-17(29-6)10-14(25)19-22(28)18-13(9-8-12(2)3)21(27)15(26)11-16(18)30-23(19)20/h7-8,11,19,23,26-27H,1,9-10H2,2-6H3
InChIKeyZRUQMQBACPRHDL-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.25
Rot. Bonds5

About 6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione

6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione (PubChem CID 91934956) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is 6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione.

Molecular Properties

Compound Name6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione
PubChem CID91934956
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione
SMILESC=CC(C)(C)C1=C(OC)CC(=O)C2C(=O)c3c(cc(O)c(O)c3CC=C(C)C)OC12
InChIInChI=1S/C24H28O6/c1-7-24(4,5)20-17(29-6)10-14(25)19-22(28)18-13(9-8-12(2)3)21(27)15(26)11-16(18)30-23(19)20/h7-8,11,19,23,26-27H,1,9-10H2,2-6H3
InChIKeyZRUQMQBACPRHDL-UHFFFAOYSA-N
XLogP4.25
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione?
The IUPAC name of 6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione (CID 91934956) is 6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione.
What is the SMILES notation for 6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione?
The canonical SMILES for 6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione is C=CC(C)(C)C1=C(OC)CC(=O)C2C(=O)c3c(cc(O)c(O)c3CC=C(C)C)OC12.
What is the InChIKey of 6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione?
The InChIKey is ZRUQMQBACPRHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-7-24(4,5)20-17(29-6)10-14(25)19-22(28)18-13(9-8-12(2)3)21(27)15(26)11-16(18)30-23(19)20/h7-8,11,19,23,26-27H,1,9-10H2,2-6H3.
What are the key properties of 6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione?
6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione has a molecular weight of 412.48 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione is sourced from PubChem (CID 91934956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).