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

C12H21NO6 — CID 15586822

IUPACtert-butyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=C(CO)C(O)C(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)
InChIKeyJKPKZTSKBHTWJW-UHFFFAOYSA-N
MW275.30 g/mol
LogP-1.11
Rot. Bonds2

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

tert-butyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate (PubChem CID 15586822) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is tert-butyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate
PubChem CID15586822
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Nametert-butyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=C(CO)C(O)C(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)
InChIKeyJKPKZTSKBHTWJW-UHFFFAOYSA-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 ≤ 500275.30
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate (CID 15586822) is tert-butyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate is CC(C)(C)OC(=O)NC1C=C(CO)C(O)C(O)C1O.
What is the InChIKey of tert-butyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate?
The InChIKey is JKPKZTSKBHTWJW-UHFFFAOYSA-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).
What are the key properties of tert-butyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate?
tert-butyl N-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate has a molecular weight of 275.30 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-[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 15586822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).