(1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone

C20H28O8 — CID 7052269

IUPAC(1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone
SMILESO=C1OCCOC(=O)[C@@H]2CCCC[C@H]2C(=O)OCCOC(=O)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C20H28O8/c21-17-13-5-1-2-6-14(13)18(22)26-11-12-28-20(24)16-8-4-3-7-15(16)19(23)27-10-9-25-17/h13-16H,1-12H2/t13-,14-,15-,16+/m1/s1
InChIKeyZXACQVCGGIZLKQ-FPCVCCKLSA-N
MW396.44 g/mol
LogP1.79
Rot. Bonds

About (1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone

(1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone (PubChem CID 7052269) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is (1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone.

Molecular Properties

Compound Name(1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone
PubChem CID7052269
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name(1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone
SMILESO=C1OCCOC(=O)[C@@H]2CCCC[C@H]2C(=O)OCCOC(=O)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C20H28O8/c21-17-13-5-1-2-6-14(13)18(22)26-11-12-28-20(24)16-8-4-3-7-15(16)19(23)27-10-9-25-17/h13-16H,1-12H2/t13-,14-,15-,16+/m1/s1
InChIKeyZXACQVCGGIZLKQ-FPCVCCKLSA-N
XLogP1.79
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone?
The IUPAC name of (1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone (CID 7052269) is (1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone.
What is the SMILES notation for (1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone?
The canonical SMILES for (1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone is O=C1OCCOC(=O)[C@@H]2CCCC[C@H]2C(=O)OCCOC(=O)[C@@H]2CCCC[C@H]12.
What is the InChIKey of (1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone?
The InChIKey is ZXACQVCGGIZLKQ-FPCVCCKLSA-N. The full InChI is InChI=1S/C20H28O8/c21-17-13-5-1-2-6-14(13)18(22)26-11-12-28-20(24)16-8-4-3-7-15(16)19(23)27-10-9-25-17/h13-16H,1-12H2/t13-,14-,15-,16+/m1/s1.
What are the key properties of (1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone?
(1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone has a molecular weight of 396.44 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone is sourced from PubChem (CID 7052269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).