(3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one

C31H47NO7Si — CID 11203930

IUPAC(3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
SMILESCO[C@]1(C)OC(=O)[C@H]([C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)Cc2ccccc2)O[C@@]1(C)OC
InChIInChI=1S/C31H47NO7Si/c1-29(2,3)40(8,9)37-22-25(26(33)27-28(34)39-31(5,36-7)30(4,35-6)38-27)32(20-23-16-12-10-13-17-23)21-24-18-14-11-15-19-24/h10-19,25-27,33H,20-22H2,1-9H3/t25-,26-,27-,30+,31+/m0/s1
InChIKeyXQHSEKGSRSAVQC-QPRFLGGKSA-N
MW573.80 g/mol
LogP5.11
Rot. Bonds12

About (3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one

(3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one (PubChem CID 11203930) has the molecular formula C31H47NO7Si and a molecular weight of 573.80 g/mol. Its IUPAC name is (3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
PubChem CID11203930
Molecular FormulaC31H47NO7Si
Molecular Weight573.80 g/mol
Exact Mass573.31
IUPAC Name(3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
SMILESCO[C@]1(C)OC(=O)[C@H]([C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)Cc2ccccc2)O[C@@]1(C)OC
InChIInChI=1S/C31H47NO7Si/c1-29(2,3)40(8,9)37-22-25(26(33)27-28(34)39-31(5,36-7)30(4,35-6)38-27)32(20-23-16-12-10-13-17-23)21-24-18-14-11-15-19-24/h10-19,25-27,33H,20-22H2,1-9H3/t25-,26-,27-,30+,31+/m0/s1
InChIKeyXQHSEKGSRSAVQC-QPRFLGGKSA-N
XLogP5.11
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.80
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one with MolForge

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Related Compounds

ethyl (3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)-2,2-difluoro-3-hydroxypentanoate
CID 173732998
methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate
CID 24754732
(3S,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 134863629
methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate
CID 134863630
ethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate
CID 10897274
ethyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate
CID 10919061
ethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate
CID 10926405
ethyl (3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate
CID 11028362
ethyl (3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate
CID 11050252
methyl (2R)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate
CID 11249007
methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate
CID 11317978
methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate
CID 11813212

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The IUPAC name of (3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one (CID 11203930) is (3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one.
What is the SMILES notation for (3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The canonical SMILES for (3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one is CO[C@]1(C)OC(=O)[C@H]([C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)Cc2ccccc2)O[C@@]1(C)OC.
What is the InChIKey of (3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The InChIKey is XQHSEKGSRSAVQC-QPRFLGGKSA-N. The full InChI is InChI=1S/C31H47NO7Si/c1-29(2,3)40(8,9)37-22-25(26(33)27-28(34)39-31(5,36-7)30(4,35-6)38-27)32(20-23-16-12-10-13-17-23)21-24-18-14-11-15-19-24/h10-19,25-27,33H,20-22H2,1-9H3/t25-,26-,27-,30+,31+/m0/s1.
What are the key properties of (3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
(3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one has a molecular weight of 573.80 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one is sourced from PubChem (CID 11203930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).