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

C19H33NO8 — CID 135012247

IUPACtert-butyl N-[(1S,4S,5S,6S)-3-ethenyl-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate
SMILESC=CC1=C[C@H](NC(=O)OC(C)(C)C)[C@H](OCOC)[C@@H](OCOC)[C@H]1OCOC
InChIInChI=1S/C19H33NO8/c1-8-13-9-14(20-18(21)28-19(2,3)4)16(26-11-23-6)17(27-12-24-7)15(13)25-10-22-5/h8-9,14-17H,1,10-12H2,2-7H3,(H,20,21)/t14-,15-,16-,17-/m0/s1
InChIKeyQMUMGSDQPZMOHM-QAETUUGQSA-N
MW403.47 g/mol
LogP1.97
Rot. Bonds11

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

tert-butyl N-[(1S,4S,5S,6S)-3-ethenyl-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate (PubChem CID 135012247) has the molecular formula C19H33NO8 and a molecular weight of 403.47 g/mol. Its IUPAC name is tert-butyl N-[(1S,4S,5S,6S)-3-ethenyl-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4S,5S,6S)-3-ethenyl-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate
PubChem CID135012247
Molecular FormulaC19H33NO8
Molecular Weight403.47 g/mol
Exact Mass403.22
IUPAC Nametert-butyl N-[(1S,4S,5S,6S)-3-ethenyl-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate
SMILESC=CC1=C[C@H](NC(=O)OC(C)(C)C)[C@H](OCOC)[C@@H](OCOC)[C@H]1OCOC
InChIInChI=1S/C19H33NO8/c1-8-13-9-14(20-18(21)28-19(2,3)4)16(26-11-23-6)17(27-12-24-7)15(13)25-10-22-5/h8-9,14-17H,1,10-12H2,2-7H3,(H,20,21)/t14-,15-,16-,17-/m0/s1
InChIKeyQMUMGSDQPZMOHM-QAETUUGQSA-N
XLogP1.97
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4S,5S,6S)-3-ethenyl-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4S,5S,6S)-3-ethenyl-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate (CID 135012247) is tert-butyl N-[(1S,4S,5S,6S)-3-ethenyl-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4S,5S,6S)-3-ethenyl-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4S,5S,6S)-3-ethenyl-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate is C=CC1=C[C@H](NC(=O)OC(C)(C)C)[C@H](OCOC)[C@@H](OCOC)[C@H]1OCOC.
What is the InChIKey of tert-butyl N-[(1S,4S,5S,6S)-3-ethenyl-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate?
The InChIKey is QMUMGSDQPZMOHM-QAETUUGQSA-N. The full InChI is InChI=1S/C19H33NO8/c1-8-13-9-14(20-18(21)28-19(2,3)4)16(26-11-23-6)17(27-12-24-7)15(13)25-10-22-5/h8-9,14-17H,1,10-12H2,2-7H3,(H,20,21)/t14-,15-,16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(1S,4S,5S,6S)-3-ethenyl-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate?
tert-butyl N-[(1S,4S,5S,6S)-3-ethenyl-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate has a molecular weight of 403.47 g/mol, XLogP of 1.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4S,5S,6S)-3-ethenyl-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 135012247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).