tris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

C33H45N3O12 — CID 172701024

IUPACtris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESCc1cc(C)cc(NC(=O)O)c1.Cc1cc(C)cc(NC(=O)O)c1.Cc1cc(C)cc(NC(=O)O)c1.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/3C9H11NO2.C6H12O6/c3*1-6-3-7(2)5-8(4-6)10-9(11)12;7-1-3(9)5(11)6(12)4(10)2-8/h3*3-5,10H,1-2H3,(H,11,12);1,3-6,8-12H,2H2/t;;;3-,4+,5+,6+/m...0/s1
InChIKeyCYTSLWLRIKBATQ-DCLXPILDSA-N
MW675.73 g/mol
LogP3.80
Rot. Bonds8

About tris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

tris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 172701024) has the molecular formula C33H45N3O12 and a molecular weight of 675.73 g/mol. Its IUPAC name is tris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Nametris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID172701024
Molecular FormulaC33H45N3O12
Molecular Weight675.73 g/mol
Exact Mass675.30
IUPAC Nametris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESCc1cc(C)cc(NC(=O)O)c1.Cc1cc(C)cc(NC(=O)O)c1.Cc1cc(C)cc(NC(=O)O)c1.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/3C9H11NO2.C6H12O6/c3*1-6-3-7(2)5-8(4-6)10-9(11)12;7-1-3(9)5(11)6(12)4(10)2-8/h3*3-5,10H,1-2H3,(H,11,12);1,3-6,8-12H,2H2/t;;;3-,4+,5+,6+/m...0/s1
InChIKeyCYTSLWLRIKBATQ-DCLXPILDSA-N
XLogP3.80
TPSA266.21 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.73
LogP ≤ 53.80
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
CID 174736438
acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid
CID 157232037
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(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
(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
but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 159896498
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
CID 175873385
2,3,4,5,6-pentahydroxyhexanal;hydrobromide
CID 174381497

Frequently Asked Questions

What is the IUPAC name of tris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of tris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 172701024) is tris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for tris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for tris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is Cc1cc(C)cc(NC(=O)O)c1.Cc1cc(C)cc(NC(=O)O)c1.Cc1cc(C)cc(NC(=O)O)c1.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of tris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is CYTSLWLRIKBATQ-DCLXPILDSA-N. The full InChI is InChI=1S/3C9H11NO2.C6H12O6/c3*1-6-3-7(2)5-8(4-6)10-9(11)12;7-1-3(9)5(11)6(12)4(10)2-8/h3*3-5,10H,1-2H3,(H,11,12);1,3-6,8-12H,2H2/t;;;3-,4+,5+,6+/m...0/s1.
What are the key properties of tris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
tris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 675.73 g/mol, XLogP of 3.80, 8 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 172701024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).