benzyl N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]carbamate

C20H32N2O6 — CID 71718230

IUPACbenzyl N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]carbamate
SMILESO=C(NCCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)OCc1ccccc1
InChIInChI=1S/C20H32N2O6/c23-13-16-18(25)19(26)17(24)12-22(16)11-7-2-1-6-10-21-20(27)28-14-15-8-4-3-5-9-15/h3-5,8-9,16-19,23-26H,1-2,6-7,10-14H2,(H,21,27)/t16-,17+,18+,19-/m1/s1
InChIKeyJFFCOMHANLMQEI-YDZRNGNQSA-N
MW396.48 g/mol
LogP0.23
Rot. Bonds10

About benzyl N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]carbamate

benzyl N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]carbamate (PubChem CID 71718230) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is benzyl N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]carbamate
PubChem CID71718230
Molecular FormulaC20H32N2O6
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Namebenzyl N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]carbamate
SMILESO=C(NCCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)OCc1ccccc1
InChIInChI=1S/C20H32N2O6/c23-13-16-18(25)19(26)17(24)12-22(16)11-7-2-1-6-10-21-20(27)28-14-15-8-4-3-5-9-15/h3-5,8-9,16-19,23-26H,1-2,6-7,10-14H2,(H,21,27)/t16-,17+,18+,19-/m1/s1
InChIKeyJFFCOMHANLMQEI-YDZRNGNQSA-N
XLogP0.23
TPSA122.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]carbamate?
The IUPAC name of benzyl N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]carbamate (CID 71718230) is benzyl N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]carbamate.
What is the SMILES notation for benzyl N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]carbamate?
The canonical SMILES for benzyl N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]carbamate is O=C(NCCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)OCc1ccccc1.
What is the InChIKey of benzyl N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]carbamate?
The InChIKey is JFFCOMHANLMQEI-YDZRNGNQSA-N. The full InChI is InChI=1S/C20H32N2O6/c23-13-16-18(25)19(26)17(24)12-22(16)11-7-2-1-6-10-21-20(27)28-14-15-8-4-3-5-9-15/h3-5,8-9,16-19,23-26H,1-2,6-7,10-14H2,(H,21,27)/t16-,17+,18+,19-/m1/s1.
What are the key properties of benzyl N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]carbamate?
benzyl N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]carbamate has a molecular weight of 396.48 g/mol, XLogP of 0.23, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]carbamate is sourced from PubChem (CID 71718230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).