tert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate

C12H21NO6 — CID 58618618

IUPACtert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate
SMILES[3H]C(O)C1=CC(NC(=O)OC(C)(C)C)C(O)[C@@H](O)C1O
InChIInChI=1S/C12H21NO6/c1-12(2,3)19-11(18)13-7-4-6(5-14)8(15)10(17)9(7)16/h4,7-10,14-17H,5H2,1-3H3,(H,13,18)/t7?,8?,9?,10-/m0/s1/i5T/t5?,7?,8?,9?,10-
InChIKeyJKPKZTSKBHTWJW-DUDKNPGCSA-N
MW277.31 g/mol
LogP-1.11
Rot. Bonds2

About tert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate

tert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate (PubChem CID 58618618) has the molecular formula C12H21NO6 and a molecular weight of 277.31 g/mol. Its IUPAC name is tert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate
PubChem CID58618618
Molecular FormulaC12H21NO6
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Nametert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate
SMILES[3H]C(O)C1=CC(NC(=O)OC(C)(C)C)C(O)[C@@H](O)C1O
InChIInChI=1S/C12H21NO6/c1-12(2,3)19-11(18)13-7-4-6(5-14)8(15)10(17)9(7)16/h4,7-10,14-17H,5H2,1-3H3,(H,13,18)/t7?,8?,9?,10-/m0/s1/i5T/t5?,7?,8?,9?,10-
InChIKeyJKPKZTSKBHTWJW-DUDKNPGCSA-N
XLogP-1.11
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate with MolForge

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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-Hexylamino-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol
CID 44384057
octyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium
CID 44629701
(1R,3S,6R)-6-Butylamino-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol
CID 13076018
(1S,2S,3S,6R)-6-(butylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 154572783
(1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 154572784

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate (CID 58618618) is tert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate is [3H]C(O)C1=CC(NC(=O)OC(C)(C)C)C(O)[C@@H](O)C1O.
What is the InChIKey of tert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate?
The InChIKey is JKPKZTSKBHTWJW-DUDKNPGCSA-N. The full InChI is InChI=1S/C12H21NO6/c1-12(2,3)19-11(18)13-7-4-6(5-14)8(15)10(17)9(7)16/h4,7-10,14-17H,5H2,1-3H3,(H,13,18)/t7?,8?,9?,10-/m0/s1/i5T/t5?,7?,8?,9?,10-.
What are the key properties of tert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate?
tert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate has a molecular weight of 277.31 g/mol, XLogP of -1.11, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-4,5,6-trihydroxy-3-[hydroxy(tritio)methyl]cyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 58618618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).