tert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate

C17H33NO8 — CID 174274805

IUPACtert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate
SMILESCCC[C@@H](O)[C@H](COC1C[C@@H](O)[C@@H](O)C(CO)O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO8/c1-5-6-11(20)10(18-16(23)26-17(2,3)4)9-24-14-7-12(21)15(22)13(8-19)25-14/h10-15,19-22H,5-9H2,1-4H3,(H,18,23)/t10-,11+,12+,13?,14?,15+/m0/s1
InChIKeyXYYCBHHYCQENEN-FVFADBOOSA-N
MW379.45 g/mol
LogP-0.11
Rot. Bonds8

About tert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate (PubChem CID 174274805) has the molecular formula C17H33NO8 and a molecular weight of 379.45 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate
PubChem CID174274805
Molecular FormulaC17H33NO8
Molecular Weight379.45 g/mol
Exact Mass379.22
IUPAC Nametert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate
SMILESCCC[C@@H](O)[C@H](COC1C[C@@H](O)[C@@H](O)C(CO)O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO8/c1-5-6-11(20)10(18-16(23)26-17(2,3)4)9-24-14-7-12(21)15(22)13(8-19)25-14/h10-15,19-22H,5-9H2,1-4H3,(H,18,23)/t10-,11+,12+,13?,14?,15+/m0/s1
InChIKeyXYYCBHHYCQENEN-FVFADBOOSA-N
XLogP-0.11
TPSA137.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate (CID 174274805) is tert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate is CCC[C@@H](O)[C@H](COC1C[C@@H](O)[C@@H](O)C(CO)O1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate?
The InChIKey is XYYCBHHYCQENEN-FVFADBOOSA-N. The full InChI is InChI=1S/C17H33NO8/c1-5-6-11(20)10(18-16(23)26-17(2,3)4)9-24-14-7-12(21)15(22)13(8-19)25-14/h10-15,19-22H,5-9H2,1-4H3,(H,18,23)/t10-,11+,12+,13?,14?,15+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate has a molecular weight of 379.45 g/mol, XLogP of -0.11, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexan-2-yl]carbamate is sourced from PubChem (CID 174274805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).