(1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione

C21H28O5 — CID 155521260

IUPAC(1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
SMILESC/C1=C/C=C/C(=O)O[C@H](CO)C/C=C/[C@@H]2CCC[C@H](C/C=C/C(=O)C1)O2
InChIInChI=1S/C21H28O5/c1-16-6-2-13-21(24)26-20(15-22)12-5-11-19-10-4-9-18(25-19)8-3-7-17(23)14-16/h2-3,5-7,11,13,18-20,22H,4,8-10,12,14-15H2,1H3/b7-3+,11-5+,13-2+,16-6-/t18-,19-,20-/m0/s1
InChIKeyOYNYFOHGKUIEPJ-YIOXLTTFSA-N
MW360.45 g/mol
LogP3.20
Rot. Bonds1

About (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione

(1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione (PubChem CID 155521260) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione.

Molecular Properties

Compound Name(1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
PubChem CID155521260
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
SMILESC/C1=C/C=C/C(=O)O[C@H](CO)C/C=C/[C@@H]2CCC[C@H](C/C=C/C(=O)C1)O2
InChIInChI=1S/C21H28O5/c1-16-6-2-13-21(24)26-20(15-22)12-5-11-19-10-4-9-18(25-19)8-3-7-17(23)14-16/h2-3,5-7,11,13,18-20,22H,4,8-10,12,14-15H2,1H3/b7-3+,11-5+,13-2+,16-6-/t18-,19-,20-/m0/s1
InChIKeyOYNYFOHGKUIEPJ-YIOXLTTFSA-N
XLogP3.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
The IUPAC name of (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione (CID 155521260) is (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione.
What is the SMILES notation for (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
The canonical SMILES for (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione is C/C1=C/C=C/C(=O)O[C@H](CO)C/C=C/[C@@H]2CCC[C@H](C/C=C/C(=O)C1)O2.
What is the InChIKey of (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
The InChIKey is OYNYFOHGKUIEPJ-YIOXLTTFSA-N. The full InChI is InChI=1S/C21H28O5/c1-16-6-2-13-21(24)26-20(15-22)12-5-11-19-10-4-9-18(25-19)8-3-7-17(23)14-16/h2-3,5-7,11,13,18-20,22H,4,8-10,12,14-15H2,1H3/b7-3+,11-5+,13-2+,16-6-/t18-,19-,20-/m0/s1.
What are the key properties of (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
(1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione has a molecular weight of 360.45 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-11-methyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione is sourced from PubChem (CID 155521260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).