ditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate

C42H62O11Si2 — CID 101269822

IUPACditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate
SMILESCOCOCC[C@@]12O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@](O[Si](C)(C)C)(C(=O)OC(C)(C)C)[C@@](C(=O)OC(C)(C)C)(C=C1C(C)=O)O2
InChIInChI=1S/C42H62O11Si2/c1-30(43)33-27-40(35(44)50-37(2,3)4)42(53-54(12,13)14,36(45)51-38(5,6)7)34(49-41(33,52-40)25-26-47-29-46-11)28-48-55(39(8,9)10,31-21-17-15-18-22-31)32-23-19-16-20-24-32/h15-24,27,34H,25-26,28-29H2,1-14H3/t34-,40+,41+,42-/m1/s1
InChIKeyYGFGSJVXOCFIGN-JBGVSBFBSA-N
MW799.12 g/mol
LogP6.23
Rot. Bonds15

About ditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate

ditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate (PubChem CID 101269822) has the molecular formula C42H62O11Si2 and a molecular weight of 799.12 g/mol. Its IUPAC name is ditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate
PubChem CID101269822
Molecular FormulaC42H62O11Si2
Molecular Weight799.12 g/mol
Exact Mass798.38
IUPAC Nameditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate
SMILESCOCOCC[C@@]12O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@](O[Si](C)(C)C)(C(=O)OC(C)(C)C)[C@@](C(=O)OC(C)(C)C)(C=C1C(C)=O)O2
InChIInChI=1S/C42H62O11Si2/c1-30(43)33-27-40(35(44)50-37(2,3)4)42(53-54(12,13)14,36(45)51-38(5,6)7)34(49-41(33,52-40)25-26-47-29-46-11)28-48-55(39(8,9)10,31-21-17-15-18-22-31)32-23-19-16-20-24-32/h15-24,27,34H,25-26,28-29H2,1-14H3/t34-,40+,41+,42-/m1/s1
InChIKeyYGFGSJVXOCFIGN-JBGVSBFBSA-N
XLogP6.23
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.12
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (1S,3R,4R,5R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-7-oxo-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate
CID 11377974
[(1R,2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(methoxymethoxymethyl)cyclopropyl]methanol
CID 177392831
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate
CID 10918604
[(2S,3S)-3-[2-[(2S,3R)-3-[2-[(2S,3R)-3-(bromomethyl)-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 102388175
ditert-butyl (2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(methoxymethoxy)propanoyloxy]ethyl]-3-diazo-2-trimethylsilyloxybutanedioate
CID 135451091
(2S)-2-[(3'aS,4'S,5'S,6'R,7'aS)-4'-azido-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,5,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]-2-hydroxyacetonitrile
CID 100945973
ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 102120982
methoxymethyl (E)-3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-cyanoprop-2-enoate
CID 10918669
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one
CID 59047996
(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 135017592

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate?
The IUPAC name of ditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate (CID 101269822) is ditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate is COCOCC[C@@]12O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@](O[Si](C)(C)C)(C(=O)OC(C)(C)C)[C@@](C(=O)OC(C)(C)C)(C=C1C(C)=O)O2.
What is the InChIKey of ditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate?
The InChIKey is YGFGSJVXOCFIGN-JBGVSBFBSA-N. The full InChI is InChI=1S/C42H62O11Si2/c1-30(43)33-27-40(35(44)50-37(2,3)4)42(53-54(12,13)14,36(45)51-38(5,6)7)34(49-41(33,52-40)25-26-47-29-46-11)28-48-55(39(8,9)10,31-21-17-15-18-22-31)32-23-19-16-20-24-32/h15-24,27,34H,25-26,28-29H2,1-14H3/t34-,40+,41+,42-/m1/s1.
What are the key properties of ditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate?
ditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate has a molecular weight of 799.12 g/mol, XLogP of 6.23, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate is sourced from PubChem (CID 101269822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).