ethyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate

C10H17NO6 — CID 13174063

IUPACethyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate
SMILESCCOC(=O)NC1C=C(CO)C(O)C(O)C1O
InChIInChI=1S/C10H17NO6/c1-2-17-10(16)11-6-3-5(4-12)7(13)9(15)8(6)14/h3,6-9,12-15H,2,4H2,1H3,(H,11,16)
InChIKeyGCBJHBQEZNWIEQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP-1.88
Rot. Bonds3

About ethyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate

ethyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate (PubChem CID 13174063) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate
PubChem CID13174063
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Nameethyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate
SMILESCCOC(=O)NC1C=C(CO)C(O)C(O)C1O
InChIInChI=1S/C10H17NO6/c1-2-17-10(16)11-6-3-5(4-12)7(13)9(15)8(6)14/h3,6-9,12-15H,2,4H2,1H3,(H,11,16)
InChIKeyGCBJHBQEZNWIEQ-UHFFFAOYSA-N
XLogP-1.88
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-octyl-4-epi-beta-valienamine
CID 10039700
N-Octyl-beta-valienamine
CID 9817381
Sapienic acid (SpA)
CID 102385119
6-(2-Hydroxy-1-hydroxymethyl-ethylamino)-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol
CID 118718371
(1S,2S,3S,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
CID 11359212
(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
CID 54764418
(1R,3S,6R)-4-Hydroxymethyl-6-octylamino-cyclohex-4-ene-1,2,3-triol
CID 21021619
(1R,3S,6R)-6-Decylamino-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol
CID 21021733
(1R,3S,6R)-4-Hydroxymethyl-6-octadecylamino-cyclohex-4-ene-1,2,3-triol
CID 44384023
(1R,3S,6R)-6-Hexylamino-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol
CID 44384057
(1R,3S,6R)-4-Hydroxymethyl-6-tetradecylamino-cyclohex-4-ene-1,2,3-triol
CID 44384078
1,1'-Bis-valienamine
CID 11382021

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate?
The IUPAC name of ethyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate (CID 13174063) is ethyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for ethyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate?
The canonical SMILES for ethyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate is CCOC(=O)NC1C=C(CO)C(O)C(O)C1O.
What is the InChIKey of ethyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate?
The InChIKey is GCBJHBQEZNWIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6/c1-2-17-10(16)11-6-3-5(4-12)7(13)9(15)8(6)14/h3,6-9,12-15H,2,4H2,1H3,(H,11,16).
What are the key properties of ethyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate?
ethyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate has a molecular weight of 247.25 g/mol, XLogP of -1.88, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 13174063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).