12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione

C21H24O6 — CID 11559771

IUPAC12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione
SMILESCOC1=C(OC)C(=O)C2=C(CCCCC(O)CCc3ccc(O)c2c3)C1=O
InChIInChI=1S/C21H24O6/c1-26-20-18(24)14-6-4-3-5-13(22)9-7-12-8-10-16(23)15(11-12)17(14)19(25)21(20)27-2/h8,10-11,13,22-23H,3-7,9H2,1-2H3
InChIKeyBYPFMKISMDPPHB-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.67
Rot. Bonds2

About 12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione

12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione (PubChem CID 11559771) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione.

Molecular Properties

Compound Name12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione
PubChem CID11559771
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione
SMILESCOC1=C(OC)C(=O)C2=C(CCCCC(O)CCc3ccc(O)c2c3)C1=O
InChIInChI=1S/C21H24O6/c1-26-20-18(24)14-6-4-3-5-13(22)9-7-12-8-10-16(23)15(11-12)17(14)19(25)21(20)27-2/h8,10-11,13,22-23H,3-7,9H2,1-2H3
InChIKeyBYPFMKISMDPPHB-UHFFFAOYSA-N
XLogP2.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione?
The IUPAC name of 12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione (CID 11559771) is 12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione.
What is the SMILES notation for 12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione?
The canonical SMILES for 12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione is COC1=C(OC)C(=O)C2=C(CCCCC(O)CCc3ccc(O)c2c3)C1=O.
What is the InChIKey of 12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione?
The InChIKey is BYPFMKISMDPPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-26-20-18(24)14-6-4-3-5-13(22)9-7-12-8-10-16(23)15(11-12)17(14)19(25)21(20)27-2/h8,10-11,13,22-23H,3-7,9H2,1-2H3.
What are the key properties of 12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione?
12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione has a molecular weight of 372.42 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione is sourced from PubChem (CID 11559771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).