(1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one

C24H34O6 — CID 71583780

IUPAC(1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one
SMILESC[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C[C@@H]2O[C@@H]2/C=C/[C@@H](O)C/C=C/C=C\C(=O)O1
InChIInChI=1S/C24H34O6/c1-18-10-6-3-2-4-7-12-20(26)16-21(27)17-23-22(30-23)15-14-19(25)11-8-5-9-13-24(28)29-18/h2,4-5,7-9,12-15,18-23,25-27H,3,6,10-11,16-17H2,1H3/b4-2+,8-5+,12-7+,13-9-,15-14+/t18-,19+,20+,21-,22-,23+/m1/s1
InChIKeyYMTVOMWYIOREGF-PDCYHRRVSA-N
MW418.53 g/mol
LogP2.90
Rot. Bonds

About (1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one

(1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one (PubChem CID 71583780) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is (1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one.

Molecular Properties

Compound Name(1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one
PubChem CID71583780
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name(1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one
SMILESC[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C[C@@H]2O[C@@H]2/C=C/[C@@H](O)C/C=C/C=C\C(=O)O1
InChIInChI=1S/C24H34O6/c1-18-10-6-3-2-4-7-12-20(26)16-21(27)17-23-22(30-23)15-14-19(25)11-8-5-9-13-24(28)29-18/h2,4-5,7-9,12-15,18-23,25-27H,3,6,10-11,16-17H2,1H3/b4-2+,8-5+,12-7+,13-9-,15-14+/t18-,19+,20+,21-,22-,23+/m1/s1
InChIKeyYMTVOMWYIOREGF-PDCYHRRVSA-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 (1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one?
The IUPAC name of (1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one (CID 71583780) is (1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one.
What is the SMILES notation for (1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one?
The canonical SMILES for (1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one is C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C[C@@H]2O[C@@H]2/C=C/[C@@H](O)C/C=C/C=C\C(=O)O1.
What is the InChIKey of (1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one?
The InChIKey is YMTVOMWYIOREGF-PDCYHRRVSA-N. The full InChI is InChI=1S/C24H34O6/c1-18-10-6-3-2-4-7-12-20(26)16-21(27)17-23-22(30-23)15-14-19(25)11-8-5-9-13-24(28)29-18/h2,4-5,7-9,12-15,18-23,25-27H,3,6,10-11,16-17H2,1H3/b4-2+,8-5+,12-7+,13-9-,15-14+/t18-,19+,20+,21-,22-,23+/m1/s1.
What are the key properties of (1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one?
(1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-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 (1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one is sourced from PubChem (CID 71583780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).