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

C21H26O5 — CID 155537126

IUPAC(1S,2E,5S,8E,10Z,14E,17R)-11-methyl-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde
SMILESC/C1=C/C=C/C(=O)O[C@H](C=O)C/C=C/[C@@H]2CCC[C@H](C/C=C/C(=O)C1)O2
InChIInChI=1S/C21H26O5/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/h2-3,5-7,11,13,15,18-20H,4,8-10,12,14H2,1H3/b7-3+,11-5+,13-2+,16-6-/t18-,19-,20-/m0/s1
InChIKeyFWXBAKUCYNFJLA-YIOXLTTFSA-N
MW358.43 g/mol
LogP3.40
Rot. Bonds1

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

(1S,2E,5S,8E,10Z,14E,17R)-11-methyl-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde (PubChem CID 155537126) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (1S,2E,5S,8E,10Z,14E,17R)-11-methyl-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde.

Molecular Properties

Compound Name(1S,2E,5S,8E,10Z,14E,17R)-11-methyl-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde
PubChem CID155537126
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(1S,2E,5S,8E,10Z,14E,17R)-11-methyl-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde
SMILESC/C1=C/C=C/C(=O)O[C@H](C=O)C/C=C/[C@@H]2CCC[C@H](C/C=C/C(=O)C1)O2
InChIInChI=1S/C21H26O5/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/h2-3,5-7,11,13,15,18-20H,4,8-10,12,14H2,1H3/b7-3+,11-5+,13-2+,16-6-/t18-,19-,20-/m0/s1
InChIKeyFWXBAKUCYNFJLA-YIOXLTTFSA-N
XLogP3.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,5S,8E,10Z,14E,17R)-11-methyl-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde?
The IUPAC name of (1S,2E,5S,8E,10Z,14E,17R)-11-methyl-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde (CID 155537126) is (1S,2E,5S,8E,10Z,14E,17R)-11-methyl-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde.
What is the SMILES notation for (1S,2E,5S,8E,10Z,14E,17R)-11-methyl-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde?
The canonical SMILES for (1S,2E,5S,8E,10Z,14E,17R)-11-methyl-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde is C/C1=C/C=C/C(=O)O[C@H](C=O)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)-11-methyl-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde?
The InChIKey is FWXBAKUCYNFJLA-YIOXLTTFSA-N. The full InChI is InChI=1S/C21H26O5/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/h2-3,5-7,11,13,15,18-20H,4,8-10,12,14H2,1H3/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)-11-methyl-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde?
(1S,2E,5S,8E,10Z,14E,17R)-11-methyl-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde has a molecular weight of 358.43 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,5S,8E,10Z,14E,17R)-11-methyl-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde is sourced from PubChem (CID 155537126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).