[(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate

C34H62O9Si2 — CID 89324399

IUPAC[(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate
SMILESCC[Si](CC)(CC)OCC(CC1C/C(=C\C(=O)OC)[C@H](OC(=O)C2CC(C)C2)[C@](OC)(C(C)(C)C=O)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C34H62O9Si2/c1-12-44(13-2,14-3)40-23-29(43-45(15-4,16-5)17-6)22-28-20-26(21-30(36)38-10)31(41-32(37)27-18-25(7)19-27)34(39-11,42-28)33(8,9)24-35/h21,24-25,27-29,31H,12-20,22-23H2,1-11H3/b26-21+/t25?,27?,28?,29?,31-,34+/m0/s1
InChIKeyAWLDRTJQCOIUET-QQDHJXSFSA-N
MW671.03 g/mol
LogP7.20
Rot. Bonds19

About [(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate

[(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate (PubChem CID 89324399) has the molecular formula C34H62O9Si2 and a molecular weight of 671.03 g/mol. Its IUPAC name is [(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate
PubChem CID89324399
Molecular FormulaC34H62O9Si2
Molecular Weight671.03 g/mol
Exact Mass670.39
IUPAC Name[(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate
SMILESCC[Si](CC)(CC)OCC(CC1C/C(=C\C(=O)OC)[C@H](OC(=O)C2CC(C)C2)[C@](OC)(C(C)(C)C=O)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C34H62O9Si2/c1-12-44(13-2,14-3)40-23-29(43-45(15-4,16-5)17-6)22-28-20-26(21-30(36)38-10)31(41-32(37)27-18-25(7)19-27)34(39-11,42-28)33(8,9)24-35/h21,24-25,27-29,31H,12-20,22-23H2,1-11H3/b26-21+/t25?,27?,28?,29?,31-,34+/m0/s1
InChIKeyAWLDRTJQCOIUET-QQDHJXSFSA-N
XLogP7.20
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.03
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate?
The IUPAC name of [(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate (CID 89324399) is [(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate.
What is the SMILES notation for [(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate?
The canonical SMILES for [(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate is CC[Si](CC)(CC)OCC(CC1C/C(=C\C(=O)OC)[C@H](OC(=O)C2CC(C)C2)[C@](OC)(C(C)(C)C=O)O1)O[Si](CC)(CC)CC.
What is the InChIKey of [(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate?
The InChIKey is AWLDRTJQCOIUET-QQDHJXSFSA-N. The full InChI is InChI=1S/C34H62O9Si2/c1-12-44(13-2,14-3)40-23-29(43-45(15-4,16-5)17-6)22-28-20-26(21-30(36)38-10)31(41-32(37)27-18-25(7)19-27)34(39-11,42-28)33(8,9)24-35/h21,24-25,27-29,31H,12-20,22-23H2,1-11H3/b26-21+/t25?,27?,28?,29?,31-,34+/m0/s1.
What are the key properties of [(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate?
[(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate has a molecular weight of 671.03 g/mol, XLogP of 7.20, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 89324399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).