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

C12H23NO8 — CID 163686934

IUPACtert-butyl N-[(3S,6R)-4,5-dihydroxy-6-(hydroxymethoxy)-2-(hydroxymethyl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(CO)O[C@H](OCO)C(O)C1O
InChIInChI=1S/C12H23NO8/c1-12(2,3)21-11(18)13-7-6(4-14)20-10(19-5-15)9(17)8(7)16/h6-10,14-17H,4-5H2,1-3H3,(H,13,18)/t6?,7-,8?,9?,10+/m1/s1
InChIKeyJPQTVFBYMSAPFQ-LWWMSWIRSA-N
MW309.32 g/mol
LogP-1.71
Rot. Bonds4

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

tert-butyl N-[(3S,6R)-4,5-dihydroxy-6-(hydroxymethoxy)-2-(hydroxymethyl)oxan-3-yl]carbamate (PubChem CID 163686934) has the molecular formula C12H23NO8 and a molecular weight of 309.32 g/mol. Its IUPAC name is tert-butyl N-[(3S,6R)-4,5-dihydroxy-6-(hydroxymethoxy)-2-(hydroxymethyl)oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6R)-4,5-dihydroxy-6-(hydroxymethoxy)-2-(hydroxymethyl)oxan-3-yl]carbamate
PubChem CID163686934
Molecular FormulaC12H23NO8
Molecular Weight309.32 g/mol
Exact Mass309.14
IUPAC Nametert-butyl N-[(3S,6R)-4,5-dihydroxy-6-(hydroxymethoxy)-2-(hydroxymethyl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(CO)O[C@H](OCO)C(O)C1O
InChIInChI=1S/C12H23NO8/c1-12(2,3)21-11(18)13-7-6(4-14)20-10(19-5-15)9(17)8(7)16/h6-10,14-17H,4-5H2,1-3H3,(H,13,18)/t6?,7-,8?,9?,10+/m1/s1
InChIKeyJPQTVFBYMSAPFQ-LWWMSWIRSA-N
XLogP-1.71
TPSA137.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-1.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Sorbistins
CID 173742
[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid
CID 22833609
1,4-Diamino-1,4-dideoxy-3-O-(4-deoxy-4-((1-hydroxypropylidene)amino)hexopyranosyl)hexitol
CID 198409
2-(Acetylamino)-1-O-Carbamoyl-2-Deoxy-Alpha-D-Glucopyranose
CID 46174147
6-O-(N-Heptylcarbamoyl)-methyl-alpha-D-glucopyranoside
CID 2733955
2-(Acetylamino)-2-Deoxy-1-O-(Propylcarbamoyl)-Alpha-D-Glucopyranose
CID 24779679
L-All(a1-4)a-L-GulNAc1Me6N
CID 71716624
GlyTouCan:G18535YI
CID 90642944
GlyTouCan:G10935SM
CID 90659216
GlyTouCan:G93952GX
CID 91858678
(3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl)methyl [(tert-butoxycarbonyl)amino]acetate
CID 4837082
N-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide
CID 21126738

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6R)-4,5-dihydroxy-6-(hydroxymethoxy)-2-(hydroxymethyl)oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6R)-4,5-dihydroxy-6-(hydroxymethoxy)-2-(hydroxymethyl)oxan-3-yl]carbamate (CID 163686934) is tert-butyl N-[(3S,6R)-4,5-dihydroxy-6-(hydroxymethoxy)-2-(hydroxymethyl)oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6R)-4,5-dihydroxy-6-(hydroxymethoxy)-2-(hydroxymethyl)oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6R)-4,5-dihydroxy-6-(hydroxymethoxy)-2-(hydroxymethyl)oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C(CO)O[C@H](OCO)C(O)C1O.
What is the InChIKey of tert-butyl N-[(3S,6R)-4,5-dihydroxy-6-(hydroxymethoxy)-2-(hydroxymethyl)oxan-3-yl]carbamate?
The InChIKey is JPQTVFBYMSAPFQ-LWWMSWIRSA-N. The full InChI is InChI=1S/C12H23NO8/c1-12(2,3)21-11(18)13-7-6(4-14)20-10(19-5-15)9(17)8(7)16/h6-10,14-17H,4-5H2,1-3H3,(H,13,18)/t6?,7-,8?,9?,10+/m1/s1.
What are the key properties of tert-butyl N-[(3S,6R)-4,5-dihydroxy-6-(hydroxymethoxy)-2-(hydroxymethyl)oxan-3-yl]carbamate?
tert-butyl N-[(3S,6R)-4,5-dihydroxy-6-(hydroxymethoxy)-2-(hydroxymethyl)oxan-3-yl]carbamate has a molecular weight of 309.32 g/mol, XLogP of -1.71, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6R)-4,5-dihydroxy-6-(hydroxymethoxy)-2-(hydroxymethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 163686934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).