octakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal)

C76H152O76 — CID 159796069

IUPACoctakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal)
SMILESO=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)CO.O=CC(O)C(O)C(O)CO.O=CC(O)C(O)C(O)CO.O=CC(O)C(O)C(O)CO.O=CC(O)C(O)CO.O=CC(O)C(O)CO
InChIInChI=1S/8C6H12O6.4C5H10O5.2C4H8O4/c8*7-1-3(9)5(11)6(12)4(10)2-8;4*6-1-3(8)5(10)4(9)2-7;2*5-1-3(7)4(8)2-6/h8*1,3-6,8-12H,2H2;4*1,3-5,7-10H,2H2;2*1,3-4,6-8H,2H2
InChIKeyNJEOUQGTADMGOP-UHFFFAOYSA-N
MW2281.98 g/mol
LogP-42.19
Rot. Bonds62

About octakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal)

octakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal) (PubChem CID 159796069) has the molecular formula C76H152O76 and a molecular weight of 2281.98 g/mol. Its IUPAC name is octakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal).

Molecular Properties

Compound Nameoctakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal)
PubChem CID159796069
Molecular FormulaC76H152O76
Molecular Weight2281.98 g/mol
Exact Mass2280.80
IUPAC Nameoctakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal)
SMILESO=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)CO.O=CC(O)C(O)C(O)CO.O=CC(O)C(O)C(O)CO.O=CC(O)C(O)C(O)CO.O=CC(O)C(O)CO.O=CC(O)C(O)CO
InChIInChI=1S/8C6H12O6.4C5H10O5.2C4H8O4/c8*7-1-3(9)5(11)6(12)4(10)2-8;4*6-1-3(8)5(10)4(9)2-7;2*5-1-3(7)4(8)2-6/h8*1,3-6,8-12H,2H2;4*1,3-5,7-10H,2H2;2*1,3-4,6-8H,2H2
InChIKeyNJEOUQGTADMGOP-UHFFFAOYSA-N
XLogP-42.19
TPSA1493.24 Ų
H-Bond Donors62
H-Bond Acceptors76
Rotatable Bonds62
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002281.98
LogP ≤ 5-42.19
H-Bond Donors ≤ 562
H-Bond Acceptors ≤ 1076

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;bis((2R,3S,4R)-2,3,4,5-tetrahydroxypentanal)
CID 57347809
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
2,3,4,5,6-pentahydroxyhexanal;hydrobromide
CID 174381497
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
alumane;2,3,4,5,6-pentahydroxyhexanal
CID 174945571
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
CID 175873385
2,3,4,5,6-pentahydroxyhexanal;trihydrate
CID 174605740

Frequently Asked Questions

What is the IUPAC name of octakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal)?
The IUPAC name of octakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal) (CID 159796069) is octakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal).
What is the SMILES notation for octakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal)?
The canonical SMILES for octakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal) is O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)CO.O=CC(O)C(O)C(O)CO.O=CC(O)C(O)C(O)CO.O=CC(O)C(O)C(O)CO.O=CC(O)C(O)CO.O=CC(O)C(O)CO.
What is the InChIKey of octakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal)?
The InChIKey is NJEOUQGTADMGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/8C6H12O6.4C5H10O5.2C4H8O4/c8*7-1-3(9)5(11)6(12)4(10)2-8;4*6-1-3(8)5(10)4(9)2-7;2*5-1-3(7)4(8)2-6/h8*1,3-6,8-12H,2H2;4*1,3-5,7-10H,2H2;2*1,3-4,6-8H,2H2.
What are the key properties of octakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal)?
octakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal) has a molecular weight of 2281.98 g/mol, XLogP of -42.19, 62 rotatable bonds, 62 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal) is sourced from PubChem (CID 159796069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).