(1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol

C17H28O4 — CID 144604076

IUPAC(1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/COCO1
InChIInChI=1S/C17H28O4/c1-13-6-3-2-4-7-14-10-15(18)11-16(14)17(19)8-5-9-20-12-21-13/h4-5,7-8,13-19H,2-3,6,9-12H2,1H3/b7-4+,8-5+/t13-,14+,15-,16+,17+/m0/s1
InChIKeyRSUFZRDUEQFPGZ-ZTAOGXDZSA-N
MW296.41 g/mol
LogP2.41
Rot. Bonds

About (1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol

(1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol (PubChem CID 144604076) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol.

Molecular Properties

Compound Name(1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol
PubChem CID144604076
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/COCO1
InChIInChI=1S/C17H28O4/c1-13-6-3-2-4-7-14-10-15(18)11-16(14)17(19)8-5-9-20-12-21-13/h4-5,7-8,13-19H,2-3,6,9-12H2,1H3/b7-4+,8-5+/t13-,14+,15-,16+,17+/m0/s1
InChIKeyRSUFZRDUEQFPGZ-ZTAOGXDZSA-N
XLogP2.41
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol?
The IUPAC name of (1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol (CID 144604076) is (1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol.
What is the SMILES notation for (1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol?
The canonical SMILES for (1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol is C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/COCO1.
What is the InChIKey of (1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol?
The InChIKey is RSUFZRDUEQFPGZ-ZTAOGXDZSA-N. The full InChI is InChI=1S/C17H28O4/c1-13-6-3-2-4-7-14-10-15(18)11-16(14)17(19)8-5-9-20-12-21-13/h4-5,7-8,13-19H,2-3,6,9-12H2,1H3/b7-4+,8-5+/t13-,14+,15-,16+,17+/m0/s1.
What are the key properties of (1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol?
(1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol has a molecular weight of 296.41 g/mol, XLogP of 2.41, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol is sourced from PubChem (CID 144604076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).