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

C24H41NO7Si — CID 11317692

IUPAC(3R,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-4,4-dimethoxyoxazinan-5-ol
SMILESCOC1(OC)[C@@H](O)CON(Cc2ccccc2)[C@@H]1[C@@H]1O[C@H](C)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H41NO7Si/c1-17-29-15-19(32-33(7,8)23(2,3)4)21(31-17)22-24(27-5,28-6)20(26)16-30-25(22)14-18-12-10-9-11-13-18/h9-13,17,19-22,26H,14-16H2,1-8H3/t17-,19-,20+,21-,22-/m1/s1
InChIKeyRCQAVMGAAOHPNH-MIUGBVLSSA-N
MW483.68 g/mol
LogP3.30
Rot. Bonds7

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

(3R,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-4,4-dimethoxyoxazinan-5-ol (PubChem CID 11317692) has the molecular formula C24H41NO7Si and a molecular weight of 483.68 g/mol. Its IUPAC name is (3R,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-4,4-dimethoxyoxazinan-5-ol.

Molecular Properties

Compound Name(3R,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-4,4-dimethoxyoxazinan-5-ol
PubChem CID11317692
Molecular FormulaC24H41NO7Si
Molecular Weight483.68 g/mol
Exact Mass483.27
IUPAC Name(3R,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-4,4-dimethoxyoxazinan-5-ol
SMILESCOC1(OC)[C@@H](O)CON(Cc2ccccc2)[C@@H]1[C@@H]1O[C@H](C)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H41NO7Si/c1-17-29-15-19(32-33(7,8)23(2,3)4)21(31-17)22-24(27-5,28-6)20(26)16-30-25(22)14-18-12-10-9-11-13-18/h9-13,17,19-22,26H,14-16H2,1-8H3/t17-,19-,20+,21-,22-/m1/s1
InChIKeyRCQAVMGAAOHPNH-MIUGBVLSSA-N
XLogP3.30
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834
[(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
(4aS,7S,7aS)-1-benzyl-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 11471084
(1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol
CID 15663035
(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 42624549
[(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
(1R,5S,6S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134833599
2-benzyl-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,6-dihydrooxazin-4-ol
CID 134833764
[(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane
CID 134836020
(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol
CID 134836021

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-4,4-dimethoxyoxazinan-5-ol?
The IUPAC name of (3R,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-4,4-dimethoxyoxazinan-5-ol (CID 11317692) is (3R,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-4,4-dimethoxyoxazinan-5-ol.
What is the SMILES notation for (3R,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-4,4-dimethoxyoxazinan-5-ol?
The canonical SMILES for (3R,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-4,4-dimethoxyoxazinan-5-ol is COC1(OC)[C@@H](O)CON(Cc2ccccc2)[C@@H]1[C@@H]1O[C@H](C)OC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-4,4-dimethoxyoxazinan-5-ol?
The InChIKey is RCQAVMGAAOHPNH-MIUGBVLSSA-N. The full InChI is InChI=1S/C24H41NO7Si/c1-17-29-15-19(32-33(7,8)23(2,3)4)21(31-17)22-24(27-5,28-6)20(26)16-30-25(22)14-18-12-10-9-11-13-18/h9-13,17,19-22,26H,14-16H2,1-8H3/t17-,19-,20+,21-,22-/m1/s1.
What are the key properties of (3R,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-4,4-dimethoxyoxazinan-5-ol?
(3R,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-4,4-dimethoxyoxazinan-5-ol has a molecular weight of 483.68 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-4,4-dimethoxyoxazinan-5-ol is sourced from PubChem (CID 11317692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).