(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)

C12H22O10 — CID 175773611

IUPAC(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H14O6.2C3H4O2/c7-1-3(9)5(11)6(12)4(10)2-8;2*1-2-3(4)5/h3-12H,1-2H2;2*2H,1H2,(H,4,5)/t3-,4+,5-,6-;;/m1../s1
InChIKeyILSXZVNCQLJUAJ-MGXNYLRYSA-N
MW326.30 g/mol
LogP-3.07
Rot. Bonds7

About (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)

(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid) (PubChem CID 175773611) has the molecular formula C12H22O10 and a molecular weight of 326.30 g/mol. Its IUPAC name is (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid).

Molecular Properties

Compound Name(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)
PubChem CID175773611
Molecular FormulaC12H22O10
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H14O6.2C3H4O2/c7-1-3(9)5(11)6(12)4(10)2-8;2*1-2-3(4)5/h3-12H,1-2H2;2*2H,1H2,(H,4,5)/t3-,4+,5-,6-;;/m1../s1
InChIKeyILSXZVNCQLJUAJ-MGXNYLRYSA-N
XLogP-3.07
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.30
LogP ≤ 5-3.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid) with MolForge

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Related Compounds

(2S,3R)-butane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)
CID 173101486
(2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)
CID 158494943
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 175840392
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate
CID 54377750
(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
sodium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydrogen carbonate
CID 86586928
ethene;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174980104
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide
CID 87645224
(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide
CID 87644411

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)?
The IUPAC name of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid) (CID 175773611) is (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid).
What is the SMILES notation for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)?
The canonical SMILES for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)?
The InChIKey is ILSXZVNCQLJUAJ-MGXNYLRYSA-N. The full InChI is InChI=1S/C6H14O6.2C3H4O2/c7-1-3(9)5(11)6(12)4(10)2-8;2*1-2-3(4)5/h3-12H,1-2H2;2*2H,1H2,(H,4,5)/t3-,4+,5-,6-;;/m1../s1.
What are the key properties of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)?
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid) has a molecular weight of 326.30 g/mol, XLogP of -3.07, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid) is sourced from PubChem (CID 175773611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).