2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium)

C25H37O12Y5-5 — CID 170521841

IUPAC2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium)
SMILESC=C[C-]=O.C=C[C-]=O.C=C[C-]=O.C=C[C-]=O.C=C[C-]=O.OCC(CO)(CO)COCC(CO)(CO)CO.[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C10H22O7.5C3H3O.5Y/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;5*1-2-3-4;;;;;/h11-16H,1-8H2;5*2H,1H2;;;;;/q;5*-1;;;;;
InChIKeyNRSINPAVYUBYTM-UHFFFAOYSA-N
MW974.09 g/mol
LogP-1.67
Rot. Bonds15

About 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium)

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium) (PubChem CID 170521841) has the molecular formula C25H37O12Y5-5 and a molecular weight of 974.09 g/mol. Its IUPAC name is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium).

Molecular Properties

Compound Name2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium)
PubChem CID170521841
Molecular FormulaC25H37O12Y5-5
Molecular Weight974.09 g/mol
Exact Mass973.76
IUPAC Name2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium)
SMILESC=C[C-]=O.C=C[C-]=O.C=C[C-]=O.C=C[C-]=O.C=C[C-]=O.OCC(CO)(CO)COCC(CO)(CO)CO.[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C10H22O7.5C3H3O.5Y/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;5*1-2-3-4;;;;;/h11-16H,1-8H2;5*2H,1H2;;;;;/q;5*-1;;;;;
InChIKeyNRSINPAVYUBYTM-UHFFFAOYSA-N
XLogP-1.67
TPSA215.96 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.09
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

But-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol
CID 90776173
2-[[3-Hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
CID 161995373
2-[[3-Hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tetrakis(prop-2-enoic acid)
CID 173151214
2-[[3-Hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
CID 174908713
2-[[3-Hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tris(prop-2-enoic acid)
CID 175322608

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium)?
The IUPAC name of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium) (CID 170521841) is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium).
What is the SMILES notation for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium)?
The canonical SMILES for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium) is C=C[C-]=O.C=C[C-]=O.C=C[C-]=O.C=C[C-]=O.C=C[C-]=O.OCC(CO)(CO)COCC(CO)(CO)CO.[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium)?
The InChIKey is NRSINPAVYUBYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.5C3H3O.5Y/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;5*1-2-3-4;;;;;/h11-16H,1-8H2;5*2H,1H2;;;;;/q;5*-1;;;;;.
What are the key properties of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium)?
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium) has a molecular weight of 974.09 g/mol, XLogP of -1.67, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium) is sourced from PubChem (CID 170521841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).