(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal

C9H14O6 — CID 90239143

IUPAC(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal
SMILESC#CCC(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C9H14O6/c1-2-3-5(11)7(13)9(15)8(14)6(12)4-10/h1,4-9,11-15H,3H2/t5?,6-,7+,8+,9-/m0/s1
InChIKeyDBJCAZPRELENEO-YOBQRZKDSA-N
MW218.20 g/mol
LogP-2.99
Rot. Bonds6

About (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal (PubChem CID 90239143) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal
PubChem CID90239143
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal
SMILESC#CCC(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C9H14O6/c1-2-3-5(11)7(13)9(15)8(14)6(12)4-10/h1,4-9,11-15H,3H2/t5?,6-,7+,8+,9-/m0/s1
InChIKeyDBJCAZPRELENEO-YOBQRZKDSA-N
XLogP-2.99
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-2.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal
CID 86233463
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979
(2S,3R,4S,5S)-2,3,4,5,6,7-hexahydroxyheptanal
CID 146272392
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(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
(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
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(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
hydron;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87228435

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal?
The IUPAC name of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal (CID 90239143) is (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal.
What is the SMILES notation for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal?
The canonical SMILES for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal is C#CCC(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal?
The InChIKey is DBJCAZPRELENEO-YOBQRZKDSA-N. The full InChI is InChI=1S/C9H14O6/c1-2-3-5(11)7(13)9(15)8(14)6(12)4-10/h1,4-9,11-15H,3H2/t5?,6-,7+,8+,9-/m0/s1.
What are the key properties of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal?
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal has a molecular weight of 218.20 g/mol, XLogP of -2.99, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal is sourced from PubChem (CID 90239143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).