methyl 2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate

C22H38O6Si — CID 91544420

IUPACmethyl 2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
SMILESC=CCC1CC(=CC(=O)OC)C(=O)[C@](OC)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H38O6Si/c1-11-12-17-13-16(14-18(23)25-7)19(24)22(26-8,28-17)21(5,6)15-27-29(9,10)20(2,3)4/h11,14,17H,1,12-13,15H2,2-10H3/t17?,22-/m1/s1
InChIKeyOHDLGTGTQKBCJG-IVAFLUGOSA-N
MW426.63 g/mol
LogP4.41
Rot. Bonds8

About methyl 2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate

methyl 2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate (PubChem CID 91544420) has the molecular formula C22H38O6Si and a molecular weight of 426.63 g/mol. Its IUPAC name is methyl 2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
PubChem CID91544420
Molecular FormulaC22H38O6Si
Molecular Weight426.63 g/mol
Exact Mass426.24
IUPAC Namemethyl 2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
SMILESC=CCC1CC(=CC(=O)OC)C(=O)[C@](OC)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H38O6Si/c1-11-12-17-13-16(14-18(23)25-7)19(24)22(26-8,28-17)21(5,6)15-27-29(9,10)20(2,3)4/h11,14,17H,1,12-13,15H2,2-10H3/t17?,22-/m1/s1
InChIKeyOHDLGTGTQKBCJG-IVAFLUGOSA-N
XLogP4.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

[(2S,3S,4E,6R)-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 11387342
(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-prop-2-enyloxan-3-one
CID 53392362
methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
CID 57931515
ethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate
CID 122394257
2-[(2S,4E,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-methoxy-4-(2-methoxy-2-oxoethylidene)-5-oxooxan-2-yl]ethyl 2,2-dimethylpropanoate
CID 138969565
methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 139249727
(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-prop-2-enyloxan-3-one
CID 57931497
methyl (2E)-2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
CID 57931503
[(2S,3S,4E)-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 57931508
CID 58932835
CID 58932835
[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate
CID 59094723
[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate
CID 59566088

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate?
The IUPAC name of methyl 2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate (CID 91544420) is methyl 2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate.
What is the SMILES notation for methyl 2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate?
The canonical SMILES for methyl 2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate is C=CCC1CC(=CC(=O)OC)C(=O)[C@](OC)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of methyl 2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate?
The InChIKey is OHDLGTGTQKBCJG-IVAFLUGOSA-N. The full InChI is InChI=1S/C22H38O6Si/c1-11-12-17-13-16(14-18(23)25-7)19(24)22(26-8,28-17)21(5,6)15-27-29(9,10)20(2,3)4/h11,14,17H,1,12-13,15H2,2-10H3/t17?,22-/m1/s1.
What are the key properties of methyl 2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate?
methyl 2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate has a molecular weight of 426.63 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate is sourced from PubChem (CID 91544420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).