1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

C10H22O7 — CID 175690399

IUPAC1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILES[2H]C(O)C(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2/i1D
InChIKeyTXBCBTDQIULDIA-MICDWDOJSA-N
MW255.29 g/mol
LogP-3.07
Rot. Bonds10

About 1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 175690399) has the molecular formula C10H22O7 and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID175690399
Molecular FormulaC10H22O7
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Name1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILES[2H]C(O)C(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2/i1D
InChIKeyTXBCBTDQIULDIA-MICDWDOJSA-N
XLogP-3.07
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.29
LogP ≤ 5-3.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 11038293
1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 175726110
hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87123368
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88891736
carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 174825225
2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 161328567
2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 167106238
2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propoxy]methyl]-3-prop-2-enoxypropoxy]methyl]propane-1,3-diol
CID 170562720
2-[[2,2-bis(hydroxymethyl)-3-(2-methylpropoxy)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 175404874
2-(hydroxymethyl)-2-(2,2,3-trimethylbutoxymethyl)propane-1,3-diol
CID 123831120
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid)
CID 175143694

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 175690399) is 1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is [2H]C(O)C(CO)(CO)COCC(CO)(CO)CO.
What is the InChIKey of 1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is TXBCBTDQIULDIA-MICDWDOJSA-N. The full InChI is InChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2/i1D.
What are the key properties of 1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 255.29 g/mol, XLogP of -3.07, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 175690399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).