benzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate

C33H52O12Si — CID 134969631

IUPACbenzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate
SMILESCOCOC1C2OC([C@@H]1C[C@H](C(=O)OCc1ccccc1)C1OC(O[Si](C)(C)C(C)(C)C)[C@@H](OCOC)[C@@H]1OCOC)[C@H](C)C2=O
InChIInChI=1S/C33H52O12Si/c1-20-24(34)28-26(40-17-36-5)22(25(20)43-28)15-23(31(35)39-16-21-13-11-10-12-14-21)27-29(41-18-37-6)30(42-19-38-7)32(44-27)45-46(8,9)33(2,3)4/h10-14,20,22-23,25-30,32H,15-19H2,1-9H3/t20-,22+,23+,25?,26?,27?,28?,29-,30+,32?/m1/s1
InChIKeyZCJUOUWXVXOTPT-RGCUSRTNSA-N
MW668.85 g/mol
LogP4.05
Rot. Bonds17

About benzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate

benzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate (PubChem CID 134969631) has the molecular formula C33H52O12Si and a molecular weight of 668.85 g/mol. Its IUPAC name is benzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate
PubChem CID134969631
Molecular FormulaC33H52O12Si
Molecular Weight668.85 g/mol
Exact Mass668.32
IUPAC Namebenzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate
SMILESCOCOC1C2OC([C@@H]1C[C@H](C(=O)OCc1ccccc1)C1OC(O[Si](C)(C)C(C)(C)C)[C@@H](OCOC)[C@@H]1OCOC)[C@H](C)C2=O
InChIInChI=1S/C33H52O12Si/c1-20-24(34)28-26(40-17-36-5)22(25(20)43-28)15-23(31(35)39-16-21-13-11-10-12-14-21)27-29(41-18-37-6)30(42-19-38-7)32(44-27)45-46(8,9)33(2,3)4/h10-14,20,22-23,25-30,32H,15-19H2,1-9H3/t20-,22+,23+,25?,26?,27?,28?,29-,30+,32?/m1/s1
InChIKeyZCJUOUWXVXOTPT-RGCUSRTNSA-N
XLogP4.05
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.85
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate?
The IUPAC name of benzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate (CID 134969631) is benzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate.
What is the SMILES notation for benzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate?
The canonical SMILES for benzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate is COCOC1C2OC([C@@H]1C[C@H](C(=O)OCc1ccccc1)C1OC(O[Si](C)(C)C(C)(C)C)[C@@H](OCOC)[C@@H]1OCOC)[C@H](C)C2=O.
What is the InChIKey of benzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate?
The InChIKey is ZCJUOUWXVXOTPT-RGCUSRTNSA-N. The full InChI is InChI=1S/C33H52O12Si/c1-20-24(34)28-26(40-17-36-5)22(25(20)43-28)15-23(31(35)39-16-21-13-11-10-12-14-21)27-29(41-18-37-6)30(42-19-38-7)32(44-27)45-46(8,9)33(2,3)4/h10-14,20,22-23,25-30,32H,15-19H2,1-9H3/t20-,22+,23+,25?,26?,27?,28?,29-,30+,32?/m1/s1.
What are the key properties of benzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate?
benzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate has a molecular weight of 668.85 g/mol, XLogP of 4.05, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate is sourced from PubChem (CID 134969631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).