2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)

C33H58O23 — CID 175217671

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7.C5H12O4.6C3H4O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;6-1-5(2-7,3-8)4-9;6*1-2-3(4)5/h11-16H,1-8H2;6-9H,1-4H2;6*2H,1H2,(H,4,5)
InChIKeyHPCQLXWFOCTQFT-UHFFFAOYSA-N
MW822.80 g/mol
LogP-3.59
Rot. Bonds20

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid) (PubChem CID 175217671) has the molecular formula C33H58O23 and a molecular weight of 822.80 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)
PubChem CID175217671
Molecular FormulaC33H58O23
Molecular Weight822.80 g/mol
Exact Mass822.34
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7.C5H12O4.6C3H4O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;6-1-5(2-7,3-8)4-9;6*1-2-3(4)5/h11-16H,1-8H2;6-9H,1-4H2;6*2H,1H2,(H,4,5)
InChIKeyHPCQLXWFOCTQFT-UHFFFAOYSA-N
XLogP-3.59
TPSA435.33 Ų
H-Bond Donors16
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.80
LogP ≤ 5-3.59
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid) (CID 175217671) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)COCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)?
The InChIKey is HPCQLXWFOCTQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.C5H12O4.6C3H4O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;6-1-5(2-7,3-8)4-9;6*1-2-3(4)5/h11-16H,1-8H2;6-9H,1-4H2;6*2H,1H2,(H,4,5).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid) has a molecular weight of 822.80 g/mol, XLogP of -3.59, 20 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid) is sourced from PubChem (CID 175217671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).