cyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate

C20H25NO8 — CID 174704188

IUPACcyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate
SMILESO=C(OC1CCCCC1)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@]1(O)C1(O)C=Nc2ccccc21
InChIInChI=1S/C20H25NO8/c22-14-15(23)20(27,19(26)10-21-13-9-5-4-8-12(13)19)16(29-17(14)24)18(25)28-11-6-2-1-3-7-11/h4-5,8-11,14-17,22-24,26-27H,1-3,6-7H2/t14-,15-,16-,17-,19?,20+/m1/s1
InChIKeyFNFKCKGSZYTJKR-KOGABQRESA-N
MW407.42 g/mol
LogP-0.36
Rot. Bonds3

About cyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate

cyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate (PubChem CID 174704188) has the molecular formula C20H25NO8 and a molecular weight of 407.42 g/mol. Its IUPAC name is cyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate
PubChem CID174704188
Molecular FormulaC20H25NO8
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Namecyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate
SMILESO=C(OC1CCCCC1)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@]1(O)C1(O)C=Nc2ccccc21
InChIInChI=1S/C20H25NO8/c22-14-15(23)20(27,19(26)10-21-13-9-5-4-8-12(13)19)16(29-17(14)24)18(25)28-11-6-2-1-3-7-11/h4-5,8-11,14-17,22-24,26-27H,1-3,6-7H2/t14-,15-,16-,17-,19?,20+/m1/s1
InChIKeyFNFKCKGSZYTJKR-KOGABQRESA-N
XLogP-0.36
TPSA149.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze cyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate with MolForge

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Related Compounds

(2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 174814465
cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate
CID 166757391
azane;cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate
CID 166757390
cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862
(15R,16S)-16-cyclohexyloxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6989832
cyclooctyl cyclooctanecarboxylate
CID 57160377
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
(1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid
CID 130428415
cyclopentyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 61279622
cyclohexyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902751
(15S,16S)-16-cyclohexyloxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 6989833
[4-(cyclohexanecarbonyloxy)cyclohexyl] cyclohexanecarboxylate
CID 118132173

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate?
The IUPAC name of cyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate (CID 174704188) is cyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate.
What is the SMILES notation for cyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate?
The canonical SMILES for cyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate is O=C(OC1CCCCC1)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@]1(O)C1(O)C=Nc2ccccc21.
What is the InChIKey of cyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate?
The InChIKey is FNFKCKGSZYTJKR-KOGABQRESA-N. The full InChI is InChI=1S/C20H25NO8/c22-14-15(23)20(27,19(26)10-21-13-9-5-4-8-12(13)19)16(29-17(14)24)18(25)28-11-6-2-1-3-7-11/h4-5,8-11,14-17,22-24,26-27H,1-3,6-7H2/t14-,15-,16-,17-,19?,20+/m1/s1.
What are the key properties of cyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate?
cyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate has a molecular weight of 407.42 g/mol, XLogP of -0.36, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate is sourced from PubChem (CID 174704188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).