1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone

C20H22O16 — CID 140574875

IUPAC1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone
SMILESCCC(O)CCC12OC(=O)CC(O)(CC(=O)OC13OC(=O)CC1(O)CC(=O)OC3(O)OC1=O)C(=O)O2
InChIInChI=1S/C20H22O16/c1-2-9(21)3-4-18-19(32-11(23)6-16(28,14(26)35-18)5-10(22)31-18)20(30)34-13(25)8-17(29,15(27)36-20)7-12(24)33-19/h9,21,28-30H,2-8H2,1H3
InChIKeyHUJSXFBISVLVNX-UHFFFAOYSA-N
MW518.38 g/mol
LogP-3.09
Rot. Bonds4

About 1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone

1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone (PubChem CID 140574875) has the molecular formula C20H22O16 and a molecular weight of 518.38 g/mol. Its IUPAC name is 1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone.

Molecular Properties

Compound Name1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone
PubChem CID140574875
Molecular FormulaC20H22O16
Molecular Weight518.38 g/mol
Exact Mass518.09
IUPAC Name1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone
SMILESCCC(O)CCC12OC(=O)CC(O)(CC(=O)OC13OC(=O)CC1(O)CC(=O)OC3(O)OC1=O)C(=O)O2
InChIInChI=1S/C20H22O16/c1-2-9(21)3-4-18-19(32-11(23)6-16(28,14(26)35-18)5-10(22)31-18)20(30)34-13(25)8-17(29,15(27)36-20)7-12(24)33-19/h9,21,28-30H,2-8H2,1H3
InChIKeyHUJSXFBISVLVNX-UHFFFAOYSA-N
XLogP-3.09
TPSA238.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.38
LogP ≤ 5-3.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone?
The IUPAC name of 1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone (CID 140574875) is 1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone.
What is the SMILES notation for 1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone?
The canonical SMILES for 1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone is CCC(O)CCC12OC(=O)CC(O)(CC(=O)OC13OC(=O)CC1(O)CC(=O)OC3(O)OC1=O)C(=O)O2.
What is the InChIKey of 1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone?
The InChIKey is HUJSXFBISVLVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O16/c1-2-9(21)3-4-18-19(32-11(23)6-16(28,14(26)35-18)5-10(22)31-18)20(30)34-13(25)8-17(29,15(27)36-20)7-12(24)33-19/h9,21,28-30H,2-8H2,1H3.
What are the key properties of 1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone?
1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone has a molecular weight of 518.38 g/mol, XLogP of -3.09, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone is sourced from PubChem (CID 140574875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).