(3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one

C21H35NO5Si — CID 134833966

IUPAC(3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one
SMILESCC1(C)O[C@H](CO)[C@H](N(Cc2ccccc2)O[Si](C)(C)C(C)(C)C)C(=O)[C@H]1O
InChIInChI=1S/C21H35NO5Si/c1-20(2,3)28(6,7)27-22(13-15-11-9-8-10-12-15)17-16(14-23)26-21(4,5)19(25)18(17)24/h8-12,16-17,19,23,25H,13-14H2,1-7H3/t16-,17+,19-/m1/s1
InChIKeyLSUOXJCVKJABFI-ZIFCJYIRSA-N
MW409.60 g/mol
LogP2.89
Rot. Bonds6

About (3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one

(3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one (PubChem CID 134833966) has the molecular formula C21H35NO5Si and a molecular weight of 409.60 g/mol. Its IUPAC name is (3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one.

Molecular Properties

Compound Name(3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one
PubChem CID134833966
Molecular FormulaC21H35NO5Si
Molecular Weight409.60 g/mol
Exact Mass409.23
IUPAC Name(3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one
SMILESCC1(C)O[C@H](CO)[C@H](N(Cc2ccccc2)O[Si](C)(C)C(C)(C)C)C(=O)[C@H]1O
InChIInChI=1S/C21H35NO5Si/c1-20(2,3)28(6,7)27-22(13-15-11-9-8-10-12-15)17-16(14-23)26-21(4,5)19(25)18(17)24/h8-12,16-17,19,23,25H,13-14H2,1-7H3/t16-,17+,19-/m1/s1
InChIKeyLSUOXJCVKJABFI-ZIFCJYIRSA-N
XLogP2.89
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134835854
(1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 11220022
2-Benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 72756452
(5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-6-(hydroxymethyl)-2,2-dimethyloxan-4-one
CID 134833965
(1R,5S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134833999
(5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one
CID 134939061
(8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134939062
(1R,5S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 135010078
(1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 135010079
(1S,4R,5R,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one
CID 101897322
(1S,4S,5R,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one
CID 101897327
(1R,5S,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 102033888

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one?
The IUPAC name of (3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one (CID 134833966) is (3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one.
What is the SMILES notation for (3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one?
The canonical SMILES for (3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one is CC1(C)O[C@H](CO)[C@H](N(Cc2ccccc2)O[Si](C)(C)C(C)(C)C)C(=O)[C@H]1O.
What is the InChIKey of (3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one?
The InChIKey is LSUOXJCVKJABFI-ZIFCJYIRSA-N. The full InChI is InChI=1S/C21H35NO5Si/c1-20(2,3)28(6,7)27-22(13-15-11-9-8-10-12-15)17-16(14-23)26-21(4,5)19(25)18(17)24/h8-12,16-17,19,23,25H,13-14H2,1-7H3/t16-,17+,19-/m1/s1.
What are the key properties of (3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one?
(3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one has a molecular weight of 409.60 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one is sourced from PubChem (CID 134833966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).