2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol

C32H78O28 — CID 174809797

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol
SMILESCCO.OCC(CO)(CO)CO.OCC(O)C(O)C(O)C(O)CO.OCCCCO.OC[C@@H](O)C(O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.OC[C@@H](O)[C@H](O)CO
InChIInChI=1S/2C6H14O6.C5H12O5.C5H12O4.C4H10O4.C4H10O2.C2H6O/c2*7-1-3(9)5(11)6(12)4(10)2-8;6-1-3(8)5(10)4(9)2-7;6-1-5(2-7,3-8)4-9;5-1-3(7)4(8)2-6;5-3-1-2-4-6;1-2-3/h2*3-12H,1-2H2;3-10H,1-2H2;6-9H,1-4H2;3-8H,1-2H2;5-6H,1-4H2;3H,2H2,1H3/t3-,4+,5-,6-;;3-,4+,5?;;3-,4-;;/m1...1../s1
InChIKeyFHPHUMLGDWNLDW-GRZAQUSJSA-N
MW910.95 g/mol
LogP-14.73
Rot. Bonds24

About 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol

2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol (PubChem CID 174809797) has the molecular formula C32H78O28 and a molecular weight of 910.95 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol
PubChem CID174809797
Molecular FormulaC32H78O28
Molecular Weight910.95 g/mol
Exact Mass910.47
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol
SMILESCCO.OCC(CO)(CO)CO.OCC(O)C(O)C(O)C(O)CO.OCCCCO.OC[C@@H](O)C(O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.OC[C@@H](O)[C@H](O)CO
InChIInChI=1S/2C6H14O6.C5H12O5.C5H12O4.C4H10O4.C4H10O2.C2H6O/c2*7-1-3(9)5(11)6(12)4(10)2-8;6-1-3(8)5(10)4(9)2-7;6-1-5(2-7,3-8)4-9;5-1-3(7)4(8)2-6;5-3-1-2-4-6;1-2-3/h2*3-12H,1-2H2;3-10H,1-2H2;6-9H,1-4H2;3-8H,1-2H2;5-6H,1-4H2;3H,2H2,1H3/t3-,4+,5-,6-;;3-,4+,5?;;3-,4-;;/m1...1../s1
InChIKeyFHPHUMLGDWNLDW-GRZAQUSJSA-N
XLogP-14.73
TPSA566.44 Ų
H-Bond Donors28
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.95
LogP ≤ 5-14.73
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol with MolForge

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 87333219
bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol
CID 134284042
hexane-1,2,3,4,5,6-hexol;octacosan-1-ol
CID 174529828
butane-1,2,3,4-tetrol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 18956858
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
heptane-1,2,3,4,5,7-hexol
CID 88922638
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
nonane-1,2,3,9-tetrol
CID 87488161

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol (CID 174809797) is 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol is CCO.OCC(CO)(CO)CO.OCC(O)C(O)C(O)C(O)CO.OCCCCO.OC[C@@H](O)C(O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.OC[C@@H](O)[C@H](O)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol?
The InChIKey is FHPHUMLGDWNLDW-GRZAQUSJSA-N. The full InChI is InChI=1S/2C6H14O6.C5H12O5.C5H12O4.C4H10O4.C4H10O2.C2H6O/c2*7-1-3(9)5(11)6(12)4(10)2-8;6-1-3(8)5(10)4(9)2-7;6-1-5(2-7,3-8)4-9;5-1-3(7)4(8)2-6;5-3-1-2-4-6;1-2-3/h2*3-12H,1-2H2;3-10H,1-2H2;6-9H,1-4H2;3-8H,1-2H2;5-6H,1-4H2;3H,2H2,1H3/t3-,4+,5-,6-;;3-,4+,5?;;3-,4-;;/m1...1../s1.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol?
2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol has a molecular weight of 910.95 g/mol, XLogP of -14.73, 24 rotatable bonds, 28 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,4-diol;(2R,3R)-butane-1,2,3,4-tetrol;ethanol;hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(2S,4R)-pentane-1,2,3,4,5-pentol is sourced from PubChem (CID 174809797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).