methyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate

C31H56O8Si2 — CID 11296464

IUPACmethyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate
SMILESCOCO[C@H]([C@H]1OC(C)(C)O[C@H](c2ccccc2)[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H56O8Si2/c1-29(2,3)40(11,12)38-23(20-24(32)34-10)26(35-21-33-9)27-28(39-41(13,14)30(4,5)6)25(36-31(7,8)37-27)22-18-16-15-17-19-22/h15-19,23,25-28H,20-21H2,1-14H3/t23-,25-,26+,27-,28-/m1/s1
InChIKeyUHSHRZHQNRRXFU-TWHDSSIESA-N
MW612.95 g/mol
LogP7.21
Rot. Bonds12

About methyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate

methyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate (PubChem CID 11296464) has the molecular formula C31H56O8Si2 and a molecular weight of 612.95 g/mol. Its IUPAC name is methyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate
PubChem CID11296464
Molecular FormulaC31H56O8Si2
Molecular Weight612.95 g/mol
Exact Mass612.35
IUPAC Namemethyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate
SMILESCOCO[C@H]([C@H]1OC(C)(C)O[C@H](c2ccccc2)[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H56O8Si2/c1-29(2,3)40(11,12)38-23(20-24(32)34-10)26(35-21-33-9)27-28(39-41(13,14)30(4,5)6)25(36-31(7,8)37-27)22-18-16-15-17-19-22/h15-19,23,25-28H,20-21H2,1-14H3/t23-,25-,26+,27-,28-/m1/s1
InChIKeyUHSHRZHQNRRXFU-TWHDSSIESA-N
XLogP7.21
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.95
LogP ≤ 57.21
H-Bond Donors ≤ 50
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'}

Analyze methyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate with MolForge

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Launch Full Analysis

Related Compounds

Soraphen A
CID 5281897
(1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-Dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo(13.3.1)nonadec-12-en-3-one
CID 72725084
Acetic acid (2R,3R,4R,5R,6R)-3-acetoxy-5,6-diethoxy-8-oxo-2-phenyl-oxocan-4-yl ester
CID 10454124
benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
(1R,2S,5S,10S,11R,14S,15S,16S,17S,18R,E)-1,17-Dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 129738
(1S,2S,3E,5R,6S,11S,14S,15S,16S,17R,18R)-15,17-dihydroxy-5,6,16-trimethoxy-2,14,18-trimethyl-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-13-one
CID 4488322
(1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one
CID 25136945
(1S,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 58092550
(1R,2S,5S,10S,11R,12E,14S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 143762910
Phoxalone
CID 139587223
(1R,2S,5S,10S,11R,12E,14S,15R,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 154497487
Soraphen A1alpha
CID 156580543

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate?
The IUPAC name of methyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate (CID 11296464) is methyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate.
What is the SMILES notation for methyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate?
The canonical SMILES for methyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate is COCO[C@H]([C@H]1OC(C)(C)O[C@H](c2ccccc2)[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate?
The InChIKey is UHSHRZHQNRRXFU-TWHDSSIESA-N. The full InChI is InChI=1S/C31H56O8Si2/c1-29(2,3)40(11,12)38-23(20-24(32)34-10)26(35-21-33-9)27-28(39-41(13,14)30(4,5)6)25(36-31(7,8)37-27)22-18-16-15-17-19-22/h15-19,23,25-28H,20-21H2,1-14H3/t23-,25-,26+,27-,28-/m1/s1.
What are the key properties of methyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate?
methyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate has a molecular weight of 612.95 g/mol, XLogP of 7.21, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate is sourced from PubChem (CID 11296464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).