(23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione

C26H44O5 — CID 11201422

IUPAC(23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione
SMILESO=C1CCCCCCCCCCCCCCCCCC/C=C2\CC(CO)(CO1)OC2=O
InChIInChI=1S/C26H44O5/c27-21-26-20-23(25(29)31-26)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24(28)30-22-26/h18,27H,1-17,19-22H2/b23-18+
InChIKeyHNXWOWOQJDHXMT-PTGBLXJZSA-N
MW436.63 g/mol
LogP6.17
Rot. Bonds1

About (23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione

(23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione (PubChem CID 11201422) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is (23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione.

Molecular Properties

Compound Name(23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione
PubChem CID11201422
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name(23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione
SMILESO=C1CCCCCCCCCCCCCCCCCC/C=C2\CC(CO)(CO1)OC2=O
InChIInChI=1S/C26H44O5/c27-21-26-20-23(25(29)31-26)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24(28)30-22-26/h18,27H,1-17,19-22H2/b23-18+
InChIKeyHNXWOWOQJDHXMT-PTGBLXJZSA-N
XLogP6.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione?
The IUPAC name of (23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione (CID 11201422) is (23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione.
What is the SMILES notation for (23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione?
The canonical SMILES for (23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione is O=C1CCCCCCCCCCCCCCCCCC/C=C2\CC(CO)(CO1)OC2=O.
What is the InChIKey of (23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione?
The InChIKey is HNXWOWOQJDHXMT-PTGBLXJZSA-N. The full InChI is InChI=1S/C26H44O5/c27-21-26-20-23(25(29)31-26)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24(28)30-22-26/h18,27H,1-17,19-22H2/b23-18+.
What are the key properties of (23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione?
(23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione has a molecular weight of 436.63 g/mol, XLogP of 6.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione is sourced from PubChem (CID 11201422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).