2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

C11H26O10 — CID 87333219

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
SMILESOCC(CO)(CO)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H14O6.C5H12O4/c7-1-3(9)5(11)6(12)4(10)2-8;6-1-5(2-7,3-8)4-9/h3-12H,1-2H2;6-9H,1-4H2/t3-,4+,5-,6-;/m1./s1
InChIKeyDEFPLEIHFSICGX-VFQQELCFSA-N
MW318.32 g/mol
LogP-5.64
Rot. Bonds9

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

2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (PubChem CID 87333219) has the molecular formula C11H26O10 and a molecular weight of 318.32 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
PubChem CID87333219
Molecular FormulaC11H26O10
Molecular Weight318.32 g/mol
Exact Mass318.15
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
SMILESOCC(CO)(CO)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H14O6.C5H12O4/c7-1-3(9)5(11)6(12)4(10)2-8;6-1-5(2-7,3-8)4-9/h3-12H,1-2H2;6-9H,1-4H2/t3-,4+,5-,6-;/m1./s1
InChIKeyDEFPLEIHFSICGX-VFQQELCFSA-N
XLogP-5.64
TPSA202.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.32
LogP ≤ 5-5.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(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
(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
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
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
CID 87266813
CID 87266813
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
CID 158428296
CID 158428296
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925
heptane-1,2,3,4,5,7-hexol
CID 88922638

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (CID 87333219) is 2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol is OCC(CO)(CO)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
The InChIKey is DEFPLEIHFSICGX-VFQQELCFSA-N. The full InChI is InChI=1S/C6H14O6.C5H12O4/c7-1-3(9)5(11)6(12)4(10)2-8;6-1-5(2-7,3-8)4-9/h3-12H,1-2H2;6-9H,1-4H2/t3-,4+,5-,6-;/m1./s1.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol has a molecular weight of 318.32 g/mol, XLogP of -5.64, 9 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 87333219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).