(3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-diol

C20H28O4 — CID 166825892

IUPAC(3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-diol
SMILESC=C1C(O)OC2/C=C(\C)CC3C=C(CC/C=C(\C)CCC12)C(O)O3
InChIInChI=1S/C20H28O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-22H,3-4,6-9H2,1-2H3/b12-5+,13-10+
InChIKeyMWJWOEAXDCZUPH-SPUCVAIDSA-N
MW332.44 g/mol
LogP3.38
Rot. Bonds

About (3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-diol

(3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-diol (PubChem CID 166825892) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-diol.

Molecular Properties

Compound Name(3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-diol
PubChem CID166825892
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-diol
SMILESC=C1C(O)OC2/C=C(\C)CC3C=C(CC/C=C(\C)CCC12)C(O)O3
InChIInChI=1S/C20H28O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-22H,3-4,6-9H2,1-2H3/b12-5+,13-10+
InChIKeyMWJWOEAXDCZUPH-SPUCVAIDSA-N
XLogP3.38
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-diol?
The IUPAC name of (3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-diol (CID 166825892) is (3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-diol.
What is the SMILES notation for (3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-diol?
The canonical SMILES for (3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-diol is C=C1C(O)OC2/C=C(\C)CC3C=C(CC/C=C(\C)CCC12)C(O)O3.
What is the InChIKey of (3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-diol?
The InChIKey is MWJWOEAXDCZUPH-SPUCVAIDSA-N. The full InChI is InChI=1S/C20H28O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-22H,3-4,6-9H2,1-2H3/b12-5+,13-10+.
What are the key properties of (3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-diol?
(3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-diol has a molecular weight of 332.44 g/mol, XLogP of 3.38, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-diol is sourced from PubChem (CID 166825892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).