2,11-dimethyl-3,12-dioxatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-2,11-diol

C20H24O4 — CID 58488647

IUPAC2,11-dimethyl-3,12-dioxatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-2,11-diol
SMILESCC1(O)OCCc2cccc(c2)C(C)(O)OCCc2cccc1c2
InChIInChI=1S/C20H24O4/c1-19(21)17-7-3-5-15(13-17)10-12-24-20(2,22)18-8-4-6-16(14-18)9-11-23-19/h3-8,13-14,21-22H,9-12H2,1-2H3
InChIKeyCDQMRJMRBJEDRQ-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.85
Rot. Bonds

About 2,11-dimethyl-3,12-dioxatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-2,11-diol

2,11-dimethyl-3,12-dioxatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-2,11-diol (PubChem CID 58488647) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2,11-dimethyl-3,12-dioxatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-2,11-diol.

Molecular Properties

Compound Name2,11-dimethyl-3,12-dioxatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-2,11-diol
PubChem CID58488647
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name2,11-dimethyl-3,12-dioxatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-2,11-diol
SMILESCC1(O)OCCc2cccc(c2)C(C)(O)OCCc2cccc1c2
InChIInChI=1S/C20H24O4/c1-19(21)17-7-3-5-15(13-17)10-12-24-20(2,22)18-8-4-6-16(14-18)9-11-23-19/h3-8,13-14,21-22H,9-12H2,1-2H3
InChIKeyCDQMRJMRBJEDRQ-UHFFFAOYSA-N
XLogP2.85
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,11-dimethyl-3,12-dioxatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-2,11-diol?
The IUPAC name of 2,11-dimethyl-3,12-dioxatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-2,11-diol (CID 58488647) is 2,11-dimethyl-3,12-dioxatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-2,11-diol.
What is the SMILES notation for 2,11-dimethyl-3,12-dioxatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-2,11-diol?
The canonical SMILES for 2,11-dimethyl-3,12-dioxatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-2,11-diol is CC1(O)OCCc2cccc(c2)C(C)(O)OCCc2cccc1c2.
What is the InChIKey of 2,11-dimethyl-3,12-dioxatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-2,11-diol?
The InChIKey is CDQMRJMRBJEDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-19(21)17-7-3-5-15(13-17)10-12-24-20(2,22)18-8-4-6-16(14-18)9-11-23-19/h3-8,13-14,21-22H,9-12H2,1-2H3.
What are the key properties of 2,11-dimethyl-3,12-dioxatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-2,11-diol?
2,11-dimethyl-3,12-dioxatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-2,11-diol has a molecular weight of 328.41 g/mol, XLogP of 2.85, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-dimethyl-3,12-dioxatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-2,11-diol is sourced from PubChem (CID 58488647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).