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

C31H58O9Si2 — CID 140519743

IUPAC[(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC)O[C@@]1(OC)C(C)(C)C=O
InChIInChI=1S/C31H58O9Si2/c1-12-27(33)38-29-24(20-28(34)35-10)19-25(39-31(29,36-11)30(8,9)23-32)21-26(40-42(16-5,17-6)18-7)22-37-41(13-2,14-3)15-4/h20,23,25-26,29H,12-19,21-22H2,1-11H3/b24-20+/t25-,26?,29-,31+/m0/s1
InChIKeyKNKTUKWYSQEHPC-XKOUPWGYSA-N
MW630.97 g/mol
LogP6.57
Rot. Bonds19

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

[(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate (PubChem CID 140519743) has the molecular formula C31H58O9Si2 and a molecular weight of 630.97 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate.

Molecular Properties

Compound Name[(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate
PubChem CID140519743
Molecular FormulaC31H58O9Si2
Molecular Weight630.97 g/mol
Exact Mass630.36
IUPAC Name[(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC)O[C@@]1(OC)C(C)(C)C=O
InChIInChI=1S/C31H58O9Si2/c1-12-27(33)38-29-24(20-28(34)35-10)19-25(39-31(29,36-11)30(8,9)23-32)21-26(40-42(16-5,17-6)18-7)22-37-41(13-2,14-3)15-4/h20,23,25-26,29H,12-19,21-22H2,1-11H3/b24-20+/t25-,26?,29-,31+/m0/s1
InChIKeyKNKTUKWYSQEHPC-XKOUPWGYSA-N
XLogP6.57
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.97
LogP ≤ 56.57
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,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate?
The IUPAC name of [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate (CID 140519743) is [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate.
What is the SMILES notation for [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate?
The canonical SMILES for [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate is CCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC)O[C@@]1(OC)C(C)(C)C=O.
What is the InChIKey of [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate?
The InChIKey is KNKTUKWYSQEHPC-XKOUPWGYSA-N. The full InChI is InChI=1S/C31H58O9Si2/c1-12-27(33)38-29-24(20-28(34)35-10)19-25(39-31(29,36-11)30(8,9)23-32)21-26(40-42(16-5,17-6)18-7)22-37-41(13-2,14-3)15-4/h20,23,25-26,29H,12-19,21-22H2,1-11H3/b24-20+/t25-,26?,29-,31+/m0/s1.
What are the key properties of [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate?
[(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate has a molecular weight of 630.97 g/mol, XLogP of 6.57, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate is sourced from PubChem (CID 140519743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).