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

C18H33NO9 — CID 25209769

IUPACtert-butyl N-[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@H](OCOC)C(CO)=C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO9/c1-18(2,3)28-17(21)19-13-7-12(8-20)14(25-9-22-4)16(27-11-24-6)15(13)26-10-23-5/h7,13-16,20H,8-11H2,1-6H3,(H,19,21)/t13-,14+,15-,16-/m0/s1
InChIKeyBDZIXCVFSMOFBR-FZKCQIBNSA-N
MW407.46 g/mol
LogP0.78
Rot. Bonds11

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

tert-butyl N-[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate (PubChem CID 25209769) has the molecular formula C18H33NO9 and a molecular weight of 407.46 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate
PubChem CID25209769
Molecular FormulaC18H33NO9
Molecular Weight407.46 g/mol
Exact Mass407.22
IUPAC Nametert-butyl N-[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@H](OCOC)C(CO)=C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO9/c1-18(2,3)28-17(21)19-13-7-12(8-20)14(25-9-22-4)16(27-11-24-6)15(13)26-10-23-5/h7,13-16,20H,8-11H2,1-6H3,(H,19,21)/t13-,14+,15-,16-/m0/s1
InChIKeyBDZIXCVFSMOFBR-FZKCQIBNSA-N
XLogP0.78
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate (CID 25209769) is tert-butyl N-[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate is COCO[C@@H]1[C@@H](OCOC)[C@H](OCOC)C(CO)=C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate?
The InChIKey is BDZIXCVFSMOFBR-FZKCQIBNSA-N. The full InChI is InChI=1S/C18H33NO9/c1-18(2,3)28-17(21)19-13-7-12(8-20)14(25-9-22-4)16(27-11-24-6)15(13)26-10-23-5/h7,13-16,20H,8-11H2,1-6H3,(H,19,21)/t13-,14+,15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate?
tert-butyl N-[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate has a molecular weight of 407.46 g/mol, XLogP of 0.78, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 25209769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).