(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-isocyanatohexanal

C7H11NO6 — CID 87268273

IUPAC(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-isocyanatohexanal
SMILESO=C=N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H11NO6/c9-1-4(8-3-11)6(13)7(14)5(12)2-10/h1,4-7,10,12-14H,2H2/t4-,5+,6+,7+/m0/s1
InChIKeyYDJDPZKJXRLECP-BDVNFPICSA-N
MW205.17 g/mol
LogP-3.04
Rot. Bonds6

About (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-isocyanatohexanal

(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-isocyanatohexanal (PubChem CID 87268273) has the molecular formula C7H11NO6 and a molecular weight of 205.17 g/mol. Its IUPAC name is (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-isocyanatohexanal.

Molecular Properties

Compound Name(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-isocyanatohexanal
PubChem CID87268273
Molecular FormulaC7H11NO6
Molecular Weight205.17 g/mol
Exact Mass205.06
IUPAC Name(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-isocyanatohexanal
SMILESO=C=N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H11NO6/c9-1-4(8-3-11)6(13)7(14)5(12)2-10/h1,4-7,10,12-14H,2H2/t4-,5+,6+,7+/m0/s1
InChIKeyYDJDPZKJXRLECP-BDVNFPICSA-N
XLogP-3.04
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-3.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-azido-3,4,5,6-tetrahydroxyhexanal
CID 22327929
formic acid;hexane-1,2,3,4,5,6-hexol
CID 139544091
(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,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2S,3R,4S,5S)-2,3,4,5,6,7-hexahydroxyheptanal
CID 146272392
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
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 (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-isocyanatohexanal?
The IUPAC name of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-isocyanatohexanal (CID 87268273) is (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-isocyanatohexanal.
What is the SMILES notation for (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-isocyanatohexanal?
The canonical SMILES for (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-isocyanatohexanal is O=C=N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-isocyanatohexanal?
The InChIKey is YDJDPZKJXRLECP-BDVNFPICSA-N. The full InChI is InChI=1S/C7H11NO6/c9-1-4(8-3-11)6(13)7(14)5(12)2-10/h1,4-7,10,12-14H,2H2/t4-,5+,6+,7+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-isocyanatohexanal?
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-isocyanatohexanal has a molecular weight of 205.17 g/mol, XLogP of -3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-isocyanatohexanal is sourced from PubChem (CID 87268273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).