(1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one

C24H34O6 — CID 56649368

IUPAC(1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one
SMILESC[C@@H]1CCC[C@@H]2O[C@H]2/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1
InChIInChI=1S/C24H34O6/c1-18-9-8-13-22-23(30-22)16-15-21(27)17-20(26)12-6-2-4-10-19(25)11-5-3-7-14-24(28)29-18/h2-7,10,14-16,18-23,25-27H,8-9,11-13,17H2,1H3/b5-3+,6-2-,10-4+,14-7-,16-15+/t18-,19-,20+,21+,22+,23+/m1/s1
InChIKeyCZLKSWQTORVBNM-VFDZIYPSSA-N
MW418.53 g/mol
LogP2.90
Rot. Bonds

About (1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one

(1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one (PubChem CID 56649368) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is (1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one.

Molecular Properties

Compound Name(1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one
PubChem CID56649368
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name(1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one
SMILESC[C@@H]1CCC[C@@H]2O[C@H]2/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1
InChIInChI=1S/C24H34O6/c1-18-9-8-13-22-23(30-22)16-15-21(27)17-20(26)12-6-2-4-10-19(25)11-5-3-7-14-24(28)29-18/h2-7,10,14-16,18-23,25-27H,8-9,11-13,17H2,1H3/b5-3+,6-2-,10-4+,14-7-,16-15+/t18-,19-,20+,21+,22+,23+/m1/s1
InChIKeyCZLKSWQTORVBNM-VFDZIYPSSA-N
XLogP2.90
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one?
The IUPAC name of (1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one (CID 56649368) is (1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one.
What is the SMILES notation for (1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one?
The canonical SMILES for (1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one is C[C@@H]1CCC[C@@H]2O[C@H]2/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1.
What is the InChIKey of (1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one?
The InChIKey is CZLKSWQTORVBNM-VFDZIYPSSA-N. The full InChI is InChI=1S/C24H34O6/c1-18-9-8-13-22-23(30-22)16-15-21(27)17-20(26)12-6-2-4-10-19(25)11-5-3-7-14-24(28)29-18/h2-7,10,14-16,18-23,25-27H,8-9,11-13,17H2,1H3/b5-3+,6-2-,10-4+,14-7-,16-15+/t18-,19-,20+,21+,22+,23+/m1/s1.
What are the key properties of (1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one?
(1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one has a molecular weight of 418.53 g/mol, XLogP of 2.90, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8Z,10E,13S,14E,16Z,19S,21R,22E,24S)-13,19,21-trihydroxy-5-methyl-6,25-dioxabicyclo[22.1.0]pentacosa-8,10,14,16,22-pentaen-7-one is sourced from PubChem (CID 56649368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).