[(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate

C30H54O7Si — CID 91145718

IUPAC[(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
SMILESC=CCC1CC(=CC(=O)OC)[C@H](OC(=O)CCCCCCC)[C@](OC)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C30H54O7Si/c1-12-14-15-16-17-19-25(31)36-27-23(21-26(32)33-8)20-24(18-13-2)37-30(27,34-9)29(6,7)22-35-38(10,11)28(3,4)5/h13,21,24,27H,2,12,14-20,22H2,1,3-11H3/t24?,27-,30+/m0/s1
InChIKeySJUHRUVQGLXGNN-AEYATMGSSA-N
MW554.84 g/mol
LogP7.11
Rot. Bonds15

About [(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate

[(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate (PubChem CID 91145718) has the molecular formula C30H54O7Si and a molecular weight of 554.84 g/mol. Its IUPAC name is [(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
PubChem CID91145718
Molecular FormulaC30H54O7Si
Molecular Weight554.84 g/mol
Exact Mass554.36
IUPAC Name[(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
SMILESC=CCC1CC(=CC(=O)OC)[C@H](OC(=O)CCCCCCC)[C@](OC)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C30H54O7Si/c1-12-14-15-16-17-19-25(31)36-27-23(21-26(32)33-8)20-24(18-13-2)37-30(27,34-9)29(6,7)22-35-38(10,11)28(3,4)5/h13,21,24,27H,2,12,14-20,22H2,1,3-11H3/t24?,27-,30+/m0/s1
InChIKeySJUHRUVQGLXGNN-AEYATMGSSA-N
XLogP7.11
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.84
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate?
The IUPAC name of [(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate (CID 91145718) is [(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate.
What is the SMILES notation for [(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate?
The canonical SMILES for [(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate is C=CCC1CC(=CC(=O)OC)[C@H](OC(=O)CCCCCCC)[C@](OC)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate?
The InChIKey is SJUHRUVQGLXGNN-AEYATMGSSA-N. The full InChI is InChI=1S/C30H54O7Si/c1-12-14-15-16-17-19-25(31)36-27-23(21-26(32)33-8)20-24(18-13-2)37-30(27,34-9)29(6,7)22-35-38(10,11)28(3,4)5/h13,21,24,27H,2,12,14-20,22H2,1,3-11H3/t24?,27-,30+/m0/s1.
What are the key properties of [(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate?
[(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate has a molecular weight of 554.84 g/mol, XLogP of 7.11, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate is sourced from PubChem (CID 91145718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).