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

C19H20O16 — CID 140574800

IUPAC1',6,6'-trihydroxy-1-(4-hydroxybutyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone
SMILESO=C1CC2(O)CC(=O)OC3(OC(=O)CC4(O)CC(=O)OC3(CCCCO)OC4=O)C(O)(O1)OC2=O
InChIInChI=1S/C19H20O16/c20-4-2-1-3-17-18(31-10(22)6-15(27,13(25)34-17)5-9(21)30-17)19(29)33-12(24)8-16(28,14(26)35-19)7-11(23)32-18/h20,27-29H,1-8H2
InChIKeyRVXKURUYUGDRIN-UHFFFAOYSA-N
MW504.35 g/mol
LogP-3.48
Rot. Bonds4

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

1',6,6'-trihydroxy-1-(4-hydroxybutyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone (PubChem CID 140574800) has the molecular formula C19H20O16 and a molecular weight of 504.35 g/mol. Its IUPAC name is 1',6,6'-trihydroxy-1-(4-hydroxybutyl)-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-(4-hydroxybutyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone
PubChem CID140574800
Molecular FormulaC19H20O16
Molecular Weight504.35 g/mol
Exact Mass504.08
IUPAC Name1',6,6'-trihydroxy-1-(4-hydroxybutyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone
SMILESO=C1CC2(O)CC(=O)OC3(OC(=O)CC4(O)CC(=O)OC3(CCCCO)OC4=O)C(O)(O1)OC2=O
InChIInChI=1S/C19H20O16/c20-4-2-1-3-17-18(31-10(22)6-15(27,13(25)34-17)5-9(21)30-17)19(29)33-12(24)8-16(28,14(26)35-19)7-11(23)32-18/h20,27-29H,1-8H2
InChIKeyRVXKURUYUGDRIN-UHFFFAOYSA-N
XLogP-3.48
TPSA238.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.35
LogP ≤ 5-3.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1',6,6'-trihydroxy-1-(4-hydroxybutyl)-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-(4-hydroxybutyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone (CID 140574800) is 1',6,6'-trihydroxy-1-(4-hydroxybutyl)-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-(4-hydroxybutyl)-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-(4-hydroxybutyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone is O=C1CC2(O)CC(=O)OC3(OC(=O)CC4(O)CC(=O)OC3(CCCCO)OC4=O)C(O)(O1)OC2=O.
What is the InChIKey of 1',6,6'-trihydroxy-1-(4-hydroxybutyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone?
The InChIKey is RVXKURUYUGDRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O16/c20-4-2-1-3-17-18(31-10(22)6-15(27,13(25)34-17)5-9(21)30-17)19(29)33-12(24)8-16(28,14(26)35-19)7-11(23)32-18/h20,27-29H,1-8H2.
What are the key properties of 1',6,6'-trihydroxy-1-(4-hydroxybutyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone?
1',6,6'-trihydroxy-1-(4-hydroxybutyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone has a molecular weight of 504.35 g/mol, XLogP of -3.48, 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-(4-hydroxybutyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone is sourced from PubChem (CID 140574800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).