2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione

C18H26O10 — CID 140574770

IUPAC2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione
SMILESCCC(O)CC1(C2(O)OC(=O)CCCCC(=O)O2)OC(=O)CCCCC(=O)O1
InChIInChI=1S/C18H26O10/c1-2-12(19)11-17(25-13(20)7-3-4-8-14(21)26-17)18(24)27-15(22)9-5-6-10-16(23)28-18/h12,19,24H,2-11H2,1H3
InChIKeyPFEHNUNBGJKBMO-UHFFFAOYSA-N
MW402.40 g/mol
LogP0.81
Rot. Bonds4

About 2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione

2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione (PubChem CID 140574770) has the molecular formula C18H26O10 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione.

Molecular Properties

Compound Name2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione
PubChem CID140574770
Molecular FormulaC18H26O10
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione
SMILESCCC(O)CC1(C2(O)OC(=O)CCCCC(=O)O2)OC(=O)CCCCC(=O)O1
InChIInChI=1S/C18H26O10/c1-2-12(19)11-17(25-13(20)7-3-4-8-14(21)26-17)18(24)27-15(22)9-5-6-10-16(23)28-18/h12,19,24H,2-11H2,1H3
InChIKeyPFEHNUNBGJKBMO-UHFFFAOYSA-N
XLogP0.81
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione with MolForge

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Related Compounds

2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-2-(3-hydroxyhexyl)-1,3-dioxonane-4,9-dione
CID 140574777
2-hydroxy-2-(2-hydroxy-4,13-dioxo-1,3-dioxacyclotridec-2-yl)-1,3-dioxacyclotridecane-4,13-dione
CID 139914308
2-hydroxy-2-propyl-1,3-dioxonane-4,9-dione
CID 139642366
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
2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione
CID 140574837
2,2-diethyl-1,3-dioxocane-4,8-dione
CID 70532987
2-hydroxy-2-(3-hydroxyheptan-3-yl)-1,3-dioxonane-4,9-dione
CID 140574841
1-(2-methyloxiran-2-yl)butan-2-ol
CID 12702709
2-hydroxy-2-(4-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione
CID 171058553
(6S)-6-(hydroxymethyl)-6-methyloxan-2-one
CID 14165937
2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione
CID 134158884
(6R)-6-(hydroxymethyl)-6-methyloxan-2-one
CID 129388764

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione?
The IUPAC name of 2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione (CID 140574770) is 2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione.
What is the SMILES notation for 2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione?
The canonical SMILES for 2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione is CCC(O)CC1(C2(O)OC(=O)CCCCC(=O)O2)OC(=O)CCCCC(=O)O1.
What is the InChIKey of 2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione?
The InChIKey is PFEHNUNBGJKBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O10/c1-2-12(19)11-17(25-13(20)7-3-4-8-14(21)26-17)18(24)27-15(22)9-5-6-10-16(23)28-18/h12,19,24H,2-11H2,1H3.
What are the key properties of 2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione?
2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione has a molecular weight of 402.40 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione is sourced from PubChem (CID 140574770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).