tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate

C12H21NO7 — CID 171399908

IUPACtert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H21NO7/c1-11(2,3)20-10(17)13-6-7(15)8(16)12(4-14)5-18-9(6)19-12/h6-9,14-16H,4-5H2,1-3H3,(H,13,17)/t6-,7-,8-,9+,12+/m1/s1
InChIKeyKYUGGVSBDIXQOQ-YOESCMDLSA-N
MW291.30 g/mol
LogP-1.28
Rot. Bonds2

About tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate

tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate (PubChem CID 171399908) has the molecular formula C12H21NO7 and a molecular weight of 291.30 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate
PubChem CID171399908
Molecular FormulaC12H21NO7
Molecular Weight291.30 g/mol
Exact Mass291.13
IUPAC Nametert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H21NO7/c1-11(2,3)20-10(17)13-6-7(15)8(16)12(4-14)5-18-9(6)19-12/h6-9,14-16H,4-5H2,1-3H3,(H,13,17)/t6-,7-,8-,9+,12+/m1/s1
InChIKeyKYUGGVSBDIXQOQ-YOESCMDLSA-N
XLogP-1.28
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate (CID 171399908) is tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate?
The InChIKey is KYUGGVSBDIXQOQ-YOESCMDLSA-N. The full InChI is InChI=1S/C12H21NO7/c1-11(2,3)20-10(17)13-6-7(15)8(16)12(4-14)5-18-9(6)19-12/h6-9,14-16H,4-5H2,1-3H3,(H,13,17)/t6-,7-,8-,9+,12+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate?
tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate has a molecular weight of 291.30 g/mol, XLogP of -1.28, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate is sourced from PubChem (CID 171399908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).