(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal

C14H19NO6 — CID 125473879

IUPAC(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal
SMILESCOc1ccc(/C=N/[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc1
InChIInChI=1S/C14H19NO6/c1-21-10-4-2-9(3-5-10)6-15-11(7-16)13(19)14(20)12(18)8-17/h2-7,11-14,17-20H,8H2,1H3/b15-6+/t11-,12+,13+,14+/m1/s1
InChIKeyLGBIIFHETPIPEX-IKQZUPRQSA-N
MW297.31 g/mol
LogP-1.24
Rot. Bonds8

About (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal

(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal (PubChem CID 125473879) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal.

Molecular Properties

Compound Name(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal
PubChem CID125473879
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal
SMILESCOc1ccc(/C=N/[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc1
InChIInChI=1S/C14H19NO6/c1-21-10-4-2-9(3-5-10)6-15-11(7-16)13(19)14(20)12(18)8-17/h2-7,11-14,17-20H,8H2,1H3/b15-6+/t11-,12+,13+,14+/m1/s1
InChIKeyLGBIIFHETPIPEX-IKQZUPRQSA-N
XLogP-1.24
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-1.24
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'}

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Related Compounds

3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal
CID 19817378
(2R,3R,4R,5S)-6-[(4-methoxyphenyl)methylideneamino]hexane-1,2,3,4,5-pentol
CID 24774769
(3R,4S,5R)-3,4,5,6-tetrahydroxy-N-[(4-methoxyphenyl)methylidene]hexanamide
CID 139626521
3-hydroxy-2-[(4-methoxyphenyl)methylideneamino]-N-methylpropanamide
CID 76686566
ethyl 2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]acetate
CID 101131689
methyl 2-[(4-methoxyphenyl)methylideneamino]propanoate
CID 13240768
(E)-N-(1-methoxyethyl)-1-(4-methoxyphenyl)methanimine
CID 10465201
methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate
CID 10377371
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(4-methoxyphenyl)hexanamide
CID 72548867
(2R,3R,4R,5S)-6-[[4-(dimethylamino)phenyl]methylideneamino]hexane-1,2,3,4,5-pentol
CID 53381828
1-(4-methoxyphenyl)-N-methylmethanimine;propane
CID 142550008
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal?
The IUPAC name of (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal (CID 125473879) is (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal.
What is the SMILES notation for (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal?
The canonical SMILES for (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal is COc1ccc(/C=N/[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc1.
What is the InChIKey of (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal?
The InChIKey is LGBIIFHETPIPEX-IKQZUPRQSA-N. The full InChI is InChI=1S/C14H19NO6/c1-21-10-4-2-9(3-5-10)6-15-11(7-16)13(19)14(20)12(18)8-17/h2-7,11-14,17-20H,8H2,1H3/b15-6+/t11-,12+,13+,14+/m1/s1.
What are the key properties of (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal?
(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal has a molecular weight of 297.31 g/mol, XLogP of -1.24, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methoxyphenyl)methylideneamino]hexanal is sourced from PubChem (CID 125473879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).