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

C17H33NO10 — CID 174274840

IUPACtert-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
SMILESCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO10/c1-5-9(20)11(21)8(18-16(25)28-17(2,3)4)7-26-15-14(24)13(23)12(22)10(6-19)27-15/h8-15,19-24H,5-7H2,1-4H3,(H,18,25)/t8-,9+,10+,11-,12-,13-,14+,15-/m0/s1
InChIKeyLZCXUHIRPNGVGP-FJBKTCEDSA-N
MW411.45 g/mol
LogP-2.17
Rot. Bonds8

About 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

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 (PubChem CID 174274840) has the molecular formula C17H33NO10 and a molecular weight of 411.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID174274840
Molecular FormulaC17H33NO10
Molecular Weight411.45 g/mol
Exact Mass411.21
IUPAC Nametert-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
SMILESCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO10/c1-5-9(20)11(21)8(18-16(25)28-17(2,3)4)7-26-15-14(24)13(23)12(22)10(6-19)27-15/h8-15,19-24H,5-7H2,1-4H3,(H,18,25)/t8-,9+,10+,11-,12-,13-,14+,15-/m0/s1
InChIKeyLZCXUHIRPNGVGP-FJBKTCEDSA-N
XLogP-2.17
TPSA178.17 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 5-2.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is LZCXUHIRPNGVGP-FJBKTCEDSA-N. The full InChI is InChI=1S/C17H33NO10/c1-5-9(20)11(21)8(18-16(25)28-17(2,3)4)7-26-15-14(24)13(23)12(22)10(6-19)27-15/h8-15,19-24H,5-7H2,1-4H3,(H,18,25)/t8-,9+,10+,11-,12-,13-,14+,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 411.45 g/mol, XLogP of -2.17, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174274840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).