1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone

C15H16O14 — CID 172689316

IUPAC1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone
SMILESO=C1CC2(O)CC(=O)OCOC(=O)CC(O)(CC(=O)OCO1)C(=O)OCOC2=O
InChIInChI=1S/C15H16O14/c16-8-1-14(22)2-9(17)26-6-27-11(19)4-15(23,3-10(18)25-5-24-8)13(21)29-7-28-12(14)20/h22-23H,1-7H2
InChIKeyBLPXCHSEIJOBIJ-UHFFFAOYSA-N
MW420.28 g/mol
LogP-2.83
Rot. Bonds

About 1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone

1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone (PubChem CID 172689316) has the molecular formula C15H16O14 and a molecular weight of 420.28 g/mol. Its IUPAC name is 1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone.

Molecular Properties

Compound Name1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone
PubChem CID172689316
Molecular FormulaC15H16O14
Molecular Weight420.28 g/mol
Exact Mass420.05
IUPAC Name1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone
SMILESO=C1CC2(O)CC(=O)OCOC(=O)CC(O)(CC(=O)OCO1)C(=O)OCOC2=O
InChIInChI=1S/C15H16O14/c16-8-1-14(22)2-9(17)26-6-27-11(19)4-15(23,3-10(18)25-5-24-8)13(21)29-7-28-12(14)20/h22-23H,1-7H2
InChIKeyBLPXCHSEIJOBIJ-UHFFFAOYSA-N
XLogP-2.83
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.28
LogP ≤ 5-2.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione
CID 140574767
6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile
CID 140713591
(1Z)-6-hydroxy-3,9,10-trioxabicyclo[4.3.2]undec-1-ene-4,8,11-trione
CID 141318999
2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate
CID 159440128
2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141021336
(1Z)-6-hydroxy-4,8,12-trioxo-3,9,11-trioxabicyclo[4.4.2]dodec-1-ene-2-carboxamide
CID 142590932
5,5,11,11-tetramethyl-1,3,7,9-tetraoxacyclododecane-4,6,10,12-tetrone
CID 175887369
5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione
CID 139988697
2-amino-1,6-dihydroxy-2-(hydroxymethyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 154680740
6,8-dioxaspiro[3.5]nonane-5,9-dione
CID 152952236
(3R)-3-hydroxy-5-oxooxolane-3-carboxylic acid
CID 45084685
5,5-diethyl-1,3-dioxocane-4,8-dione
CID 54503867

Frequently Asked Questions

What is the IUPAC name of 1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone?
The IUPAC name of 1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone (CID 172689316) is 1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone.
What is the SMILES notation for 1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone?
The canonical SMILES for 1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone is O=C1CC2(O)CC(=O)OCOC(=O)CC(O)(CC(=O)OCO1)C(=O)OCOC2=O.
What is the InChIKey of 1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone?
The InChIKey is BLPXCHSEIJOBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O14/c16-8-1-14(22)2-9(17)26-6-27-11(19)4-15(23,3-10(18)25-5-24-8)13(21)29-7-28-12(14)20/h22-23H,1-7H2.
What are the key properties of 1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone?
1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone has a molecular weight of 420.28 g/mol, XLogP of -2.83, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone is sourced from PubChem (CID 172689316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).