(1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione

C22H36O9 — CID 102240987

IUPAC(1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione
SMILESCC1=C(C)C[C@H]2C(=O)OCCOCCOCCOCCOCCOCCOC(=O)[C@@H]2C1
InChIInChI=1S/C22H36O9/c1-17-15-19-20(16-18(17)2)22(24)31-14-12-29-10-8-27-6-4-25-3-5-26-7-9-28-11-13-30-21(19)23/h19-20H,3-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyGWTJBKLPTFPWLO-WOJBJXKFSA-N
MW444.52 g/mol
LogP1.53
Rot. Bonds

About (1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione

(1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione (PubChem CID 102240987) has the molecular formula C22H36O9 and a molecular weight of 444.52 g/mol. Its IUPAC name is (1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione.

Molecular Properties

Compound Name(1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione
PubChem CID102240987
Molecular FormulaC22H36O9
Molecular Weight444.52 g/mol
Exact Mass444.24
IUPAC Name(1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione
SMILESCC1=C(C)C[C@H]2C(=O)OCCOCCOCCOCCOCCOCCOC(=O)[C@@H]2C1
InChIInChI=1S/C22H36O9/c1-17-15-19-20(16-18(17)2)22(24)31-14-12-29-10-8-27-6-4-25-3-5-26-7-9-28-11-13-30-21(19)23/h19-20H,3-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyGWTJBKLPTFPWLO-WOJBJXKFSA-N
XLogP1.53
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione?
The IUPAC name of (1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione (CID 102240987) is (1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione.
What is the SMILES notation for (1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione?
The canonical SMILES for (1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione is CC1=C(C)C[C@H]2C(=O)OCCOCCOCCOCCOCCOCCOC(=O)[C@@H]2C1.
What is the InChIKey of (1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione?
The InChIKey is GWTJBKLPTFPWLO-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H36O9/c1-17-15-19-20(16-18(17)2)22(24)31-14-12-29-10-8-27-6-4-25-3-5-26-7-9-28-11-13-30-21(19)23/h19-20H,3-16H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of (1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione?
(1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione has a molecular weight of 444.52 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione is sourced from PubChem (CID 102240987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).