tert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate

C18H33NO9 — CID 135012252

IUPACtert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate
SMILESC#C[C@@H](OCOC)[C@H](OCOC)[C@@H](OCOC)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO9/c1-8-14(25-10-22-5)16(27-12-24-7)15(26-11-23-6)13(9-20)19-17(21)28-18(2,3)4/h1,13-16,20H,9-12H2,2-7H3,(H,19,21)/t13-,14+,15-,16-/m0/s1
InChIKeyGWVRSEIOWAHJSE-FZKCQIBNSA-N
MW407.46 g/mol
LogP0.47
Rot. Bonds14

About tert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate

tert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate (PubChem CID 135012252) has the molecular formula C18H33NO9 and a molecular weight of 407.46 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate
PubChem CID135012252
Molecular FormulaC18H33NO9
Molecular Weight407.46 g/mol
Exact Mass407.22
IUPAC Nametert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate
SMILESC#C[C@@H](OCOC)[C@H](OCOC)[C@@H](OCOC)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO9/c1-8-14(25-10-22-5)16(27-12-24-7)15(26-11-23-6)13(9-20)19-17(21)28-18(2,3)4/h1,13-16,20H,9-12H2,2-7H3,(H,19,21)/t13-,14+,15-,16-/m0/s1
InChIKeyGWVRSEIOWAHJSE-FZKCQIBNSA-N
XLogP0.47
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 50.47
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': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)pent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25209605
tert-butyl (4S)-4-[(1S,2S,3S)-3-hydroxy-1,2-bis(methoxymethoxy)pent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135012249
tert-butyl N-[(2S,3S,4S,5S)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate
CID 135012309
(2S,3S,4R,5R)-3-(tert-butoxycarbonylamino-1,2-O-isopropylidene-4-O-methoxy-methyl-5-methylhexane-1,2,4,6-tetrol
CID 139206978
tert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate
CID 58693661
tert-butyl N-[(2S,5S)-4,5-dihydroxy-2-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate
CID 68302864
tert-butyl N-[(3S,4S)-4-[(2S,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate
CID 91343993
tert-butyl N-[(3S,6R)-4,5-dihydroxy-6-(hydroxymethoxy)-2-(hydroxymethyl)oxan-3-yl]carbamate
CID 163686934
tert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate
CID 174274805
tert-butyl N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]carbamate
CID 174274840
tert-butyl N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamate
CID 176012891
tert-butyl N-[(4S,5S)-1-hydroxy-5-(2-methoxyethoxymethoxy)heptan-4-yl]carbamate
CID 10860639

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate (CID 135012252) is tert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate is C#C[C@@H](OCOC)[C@H](OCOC)[C@@H](OCOC)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate?
The InChIKey is GWVRSEIOWAHJSE-FZKCQIBNSA-N. The full InChI is InChI=1S/C18H33NO9/c1-8-14(25-10-22-5)16(27-12-24-7)15(26-11-23-6)13(9-20)19-17(21)28-18(2,3)4/h1,13-16,20H,9-12H2,2-7H3,(H,19,21)/t13-,14+,15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate?
tert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate has a molecular weight of 407.46 g/mol, XLogP of 0.47, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate is sourced from PubChem (CID 135012252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).