2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate

C18H34O12 — CID 18965870

IUPAC2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate
SMILESCOCC(COC(=O)OCC(C)OC(=O)OCC(CO)OCC(C)O)OCC(C)O
InChIInChI=1S/C18H34O12/c1-12(20)6-25-15(5-19)10-29-18(23)30-14(3)8-27-17(22)28-11-16(9-24-4)26-7-13(2)21/h12-16,19-21H,5-11H2,1-4H3
InChIKeyFHRIYFORFXLVKQ-UHFFFAOYSA-N
MW442.46 g/mol
LogP-0.15
Rot. Bonds16

About 2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate

2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate (PubChem CID 18965870) has the molecular formula C18H34O12 and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate.

Molecular Properties

Compound Name2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate
PubChem CID18965870
Molecular FormulaC18H34O12
Molecular Weight442.46 g/mol
Exact Mass442.21
IUPAC Name2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate
SMILESCOCC(COC(=O)OCC(C)OC(=O)OCC(CO)OCC(C)O)OCC(C)O
InChIInChI=1S/C18H34O12/c1-12(20)6-25-15(5-19)10-29-18(23)30-14(3)8-27-17(22)28-11-16(9-24-4)26-7-13(2)21/h12-16,19-21H,5-11H2,1-4H3
InChIKeyFHRIYFORFXLVKQ-UHFFFAOYSA-N
XLogP-0.15
TPSA159.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

dimethyl carbonate;methanol;1-methoxycarbonyloxypropan-2-yl methyl carbonate;propane-1,2-diol
CID 161167335
tert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate
CID 158897155
2-(2-methoxypropoxycarbonyloxy)propyl 2-methylpropyl carbonate
CID 58422700
1-(fluoromethoxycarbonyloxy)propan-2-yl fluoromethyl carbonate
CID 130266239
1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate
CID 88542811
2-hydroxypropyl 2-methylpropyl carbonate
CID 118462000
2-[2-(2-methoxyethoxycarbonyloxy)propoxy]propyl acetate
CID 58422665
1-hydroxypropan-2-yl 1-phosphanyloxycarbonyloxypropan-2-yl carbonate
CID 153444400
2-(2-hydroxypropoxy)propan-1-ol;propan-2-one
CID 21325277
bis[2-(2-methoxypropoxy)propyl] carbonate
CID 139751195
2-(2-hydroxypropoxy)propan-1-ol;methoxyethane
CID 87090145
2-(2-hydroxypropoxy)propyl hydrogen carbonate
CID 87304467

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate?
The IUPAC name of 2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate (CID 18965870) is 2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate.
What is the SMILES notation for 2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate?
The canonical SMILES for 2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate is COCC(COC(=O)OCC(C)OC(=O)OCC(CO)OCC(C)O)OCC(C)O.
What is the InChIKey of 2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate?
The InChIKey is FHRIYFORFXLVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O12/c1-12(20)6-25-15(5-19)10-29-18(23)30-14(3)8-27-17(22)28-11-16(9-24-4)26-7-13(2)21/h12-16,19-21H,5-11H2,1-4H3.
What are the key properties of 2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate?
2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate has a molecular weight of 442.46 g/mol, XLogP of -0.15, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate is sourced from PubChem (CID 18965870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).