(3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one

C22H35NO5Si — CID 134836248

IUPAC(3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one
SMILESC[C@H]1OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@H]2C(=O)CCON2Cc2ccccc2)O1
InChIInChI=1S/C22H35NO5Si/c1-16-25-15-19(28-29(5,6)22(2,3)4)21(27-16)20-18(24)12-13-26-23(20)14-17-10-8-7-9-11-17/h7-11,16,19-21H,12-15H2,1-6H3/t16-,19+,20+,21-/m0/s1
InChIKeyPTCWODYFHJNYFT-ZXNZYJFHSA-N
MW421.61 g/mol
LogP3.91
Rot. Bonds5

About (3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one

(3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one (PubChem CID 134836248) has the molecular formula C22H35NO5Si and a molecular weight of 421.61 g/mol. Its IUPAC name is (3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one.

Molecular Properties

Compound Name(3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one
PubChem CID134836248
Molecular FormulaC22H35NO5Si
Molecular Weight421.61 g/mol
Exact Mass421.23
IUPAC Name(3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one
SMILESC[C@H]1OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@H]2C(=O)CCON2Cc2ccccc2)O1
InChIInChI=1S/C22H35NO5Si/c1-16-25-15-19(28-29(5,6)22(2,3)4)21(27-16)20-18(24)12-13-26-23(20)14-17-10-8-7-9-11-17/h7-11,16,19-21H,12-15H2,1-6H3/t16-,19+,20+,21-/m0/s1
InChIKeyPTCWODYFHJNYFT-ZXNZYJFHSA-N
XLogP3.91
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one with MolForge

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Launch Full Analysis

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
[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
CID 72163386
(1R,4S,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one
CID 101374557
[(3S,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851969
[(3R,5S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851971
(1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134833598
(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
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
CID 134839173
(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
[(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 134974050

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one?
The IUPAC name of (3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one (CID 134836248) is (3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one.
What is the SMILES notation for (3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one?
The canonical SMILES for (3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one is C[C@H]1OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@H]2C(=O)CCON2Cc2ccccc2)O1.
What is the InChIKey of (3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one?
The InChIKey is PTCWODYFHJNYFT-ZXNZYJFHSA-N. The full InChI is InChI=1S/C22H35NO5Si/c1-16-25-15-19(28-29(5,6)22(2,3)4)21(27-16)20-18(24)12-13-26-23(20)14-17-10-8-7-9-11-17/h7-11,16,19-21H,12-15H2,1-6H3/t16-,19+,20+,21-/m0/s1.
What are the key properties of (3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one?
(3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one has a molecular weight of 421.61 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one is sourced from PubChem (CID 134836248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).