9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate

C21H23NO8 — CID 139904574

IUPAC9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate
SMILESNC(=O)[C@@](O)(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C21H23NO8/c22-19(27)21(29,18(26)17(25)16(24)9-23)20(28)30-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-18,23-26,29H,9-10H2,(H2,22,27)/t16-,17-,18+,21-/m1/s1
InChIKeyWHIWWOXKQICQFR-DCXXXQMHSA-N
MW417.41 g/mol
LogP-1.37
Rot. Bonds8

About 9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate

9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 139904574) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID139904574
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate
SMILESNC(=O)[C@@](O)(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C21H23NO8/c22-19(27)21(29,18(26)17(25)16(24)9-23)20(28)30-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-18,23-26,29H,9-10H2,(H2,22,27)/t16-,17-,18+,21-/m1/s1
InChIKeyWHIWWOXKQICQFR-DCXXXQMHSA-N
XLogP-1.37
TPSA170.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 5-1.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate with MolForge

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Related Compounds

(2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 140635553
(2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid
CID 121402913
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
3-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxo-3-phenylbutanoic acid
CID 53394998
9H-fluoren-9-ylmethyl (2S)-2-amino-2-(hydroxymethyl)-3-methylbutanoate
CID 175476365
9H-fluoren-9-ylmethyl carbamate;hydrochloride
CID 66959107
(2S)-2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-hydroxy-3-oxopropanoic acid
CID 178186306
9H-fluoren-9-ylmethyl N-[(2S)-1-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxopropan-2-yl]carbamate
CID 11016417
9H-fluoren-9-ylmethyl N-[6-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4,5-tetrahydroxyhexyl]carbamate
CID 58687725
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
9H-fluoren-9-ylmethyl carbonofluoridate
CID 10131014
9H-fluoren-9-ylmethyl 2-hydroxyacetate;molecular iodine
CID 90763939

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate (CID 139904574) is 9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate is NC(=O)[C@@](O)(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is WHIWWOXKQICQFR-DCXXXQMHSA-N. The full InChI is InChI=1S/C21H23NO8/c22-19(27)21(29,18(26)17(25)16(24)9-23)20(28)30-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-18,23-26,29H,9-10H2,(H2,22,27)/t16-,17-,18+,21-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate?
9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 417.41 g/mol, XLogP of -1.37, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 139904574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).