1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol

C20H42O18 — CID 23556407

IUPAC1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol
SMILESCOC(O)CC(O)OC(O)CC(O)OC(O)CC(O)OC(O)CC(O)OC(O)CC(O)OC(O)CC(C)O
InChIInChI=1S/C20H42O18/c1-9(21)3-11(23)34-13(25)5-15(27)36-17(29)7-19(31)38-20(32)8-18(30)37-16(28)6-14(26)35-12(24)4-10(22)33-2/h9-32H,3-8H2,1-2H3
InChIKeyPKQJGJHNFSMZOY-UHFFFAOYSA-N
MW570.54 g/mol
LogP-5.06
Rot. Bonds23

About 1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol

1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol (PubChem CID 23556407) has the molecular formula C20H42O18 and a molecular weight of 570.54 g/mol. Its IUPAC name is 1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol.

Molecular Properties

Compound Name1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol
PubChem CID23556407
Molecular FormulaC20H42O18
Molecular Weight570.54 g/mol
Exact Mass570.24
IUPAC Name1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol
SMILESCOC(O)CC(O)OC(O)CC(O)OC(O)CC(O)OC(O)CC(O)OC(O)CC(O)OC(O)CC(C)O
InChIInChI=1S/C20H42O18/c1-9(21)3-11(23)34-13(25)5-15(27)36-17(29)7-19(31)38-20(32)8-18(30)37-16(28)6-14(26)35-12(24)4-10(22)33-2/h9-32H,3-8H2,1-2H3
InChIKeyPKQJGJHNFSMZOY-UHFFFAOYSA-N
XLogP-5.06
TPSA298.14 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 5-5.06
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol with MolForge

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Related Compounds

1-(3-hydroxy-1-methoxypropoxy)-3-methoxypropane-1,3-diol
CID 175535859
tris(pentane-2,4-diol);ruthenium
CID 5231187
(2R,4S)-4-methoxypentan-2-ol
CID 59003340
1-ethoxybutane-1,3-diol
CID 20870845
europium;tetrakis(pentane-2,4-diol)
CID 59946569
copper bis(pentane-2,4-diol)
CID 135036707
palladium;bis(pentane-2,4-diol)
CID 58773675
iron(2+);bis(pentane-2,4-diol)
CID 161218003
(1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol
CID 97050424
3-amino-1-methoxybutane-1,4-diol
CID 143333753
(2S)-4-hydroxy-4-methoxy-N,2-dimethylbutanamide
CID 147676110
CID 6395570
CID 6395570

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol?
The IUPAC name of 1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol (CID 23556407) is 1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol.
What is the SMILES notation for 1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol?
The canonical SMILES for 1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol is COC(O)CC(O)OC(O)CC(O)OC(O)CC(O)OC(O)CC(O)OC(O)CC(O)OC(O)CC(C)O.
What is the InChIKey of 1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol?
The InChIKey is PKQJGJHNFSMZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O18/c1-9(21)3-11(23)34-13(25)5-15(27)36-17(29)7-19(31)38-20(32)8-18(30)37-16(28)6-14(26)35-12(24)4-10(22)33-2/h9-32H,3-8H2,1-2H3.
What are the key properties of 1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol?
1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol has a molecular weight of 570.54 g/mol, XLogP of -5.06, 23 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol is sourced from PubChem (CID 23556407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).