(3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C23H34O6 — CID 68709891

IUPAC(3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CC(O)/C=C/CC(C(O)CO)OC(=O)/C=C/CC2C=CCC(CC(C)C1)O2
InChIInChI=1S/C23H34O6/c1-16-12-17(2)14-20-9-4-7-19(28-20)8-5-11-23(27)29-22(21(26)15-24)10-3-6-18(25)13-16/h3-7,11,17-22,24-26H,1,8-10,12-15H2,2H3/b6-3+,11-5+
InChIKeyBFJFFYPAHNCTLX-IQWGBCIFSA-N
MW406.52 g/mol
LogP2.59
Rot. Bonds2

About (3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

(3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 68709891) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is (3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID68709891
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name(3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CC(O)/C=C/CC(C(O)CO)OC(=O)/C=C/CC2C=CCC(CC(C)C1)O2
InChIInChI=1S/C23H34O6/c1-16-12-17(2)14-20-9-4-7-19(28-20)8-5-11-23(27)29-22(21(26)15-24)10-3-6-18(25)13-16/h3-7,11,17-22,24-26H,1,8-10,12-15H2,2H3/b6-3+,11-5+
InChIKeyBFJFFYPAHNCTLX-IQWGBCIFSA-N
XLogP2.59
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 68709891) is (3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1CC(O)/C=C/CC(C(O)CO)OC(=O)/C=C/CC2C=CCC(CC(C)C1)O2.
What is the InChIKey of (3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is BFJFFYPAHNCTLX-IQWGBCIFSA-N. The full InChI is InChI=1S/C23H34O6/c1-16-12-17(2)14-20-9-4-7-19(28-20)8-5-11-23(27)29-22(21(26)15-24)10-3-6-18(25)13-16/h3-7,11,17-22,24-26H,1,8-10,12-15H2,2H3/b6-3+,11-5+.
What are the key properties of (3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 406.52 g/mol, XLogP of 2.59, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 68709891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).