cis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate

C26H32O5Si — CID 177482178

IUPACcis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate
SMILESC/C=C\[C@@H]1CC(C(=O)OC)(C(=O)OC)CC[C@H]1O[Si](C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H32O5Si/c1-5-12-20-19-26(24(27)29-2,25(28)30-3)18-17-23(20)31-32(4,21-13-8-6-9-14-21)22-15-10-7-11-16-22/h5-16,20,23H,17-19H2,1-4H3/b12-5-/t20-,23-/m1/s1
InChIKeyKWVCYKPQPFHHFW-FGTXVGKGSA-N
MW452.62 g/mol
LogP3.47
Rot. Bonds7

About cis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate

cis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate (PubChem CID 177482178) has the molecular formula C26H32O5Si and a molecular weight of 452.62 g/mol. Its IUPAC name is cis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate
PubChem CID177482178
Molecular FormulaC26H32O5Si
Molecular Weight452.62 g/mol
Exact Mass452.20
IUPAC Namecis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate
SMILESC/C=C\[C@@H]1CC(C(=O)OC)(C(=O)OC)CC[C@H]1O[Si](C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H32O5Si/c1-5-12-20-19-26(24(27)29-2,25(28)30-3)18-17-23(20)31-32(4,21-13-8-6-9-14-21)22-15-10-7-11-16-22/h5-16,20,23H,17-19H2,1-4H3/b12-5-/t20-,23-/m1/s1
InChIKeyKWVCYKPQPFHHFW-FGTXVGKGSA-N
XLogP3.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate
CID 177430470
trans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate
CID 101021977
cis-dimethyl (3R,4R)-3-[[dimethyl(phenyl)silyl]methyl]-4-methylcyclopentane-1,1-dicarboxylate
CID 11783022
methyl-[(1R,2S)-2-methylcyclohexyl]oxy-diphenylsilane
CID 15358388
trans-dimethyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-methylcyclopentane-1,1-dicarboxylate
CID 102278456
cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate
CID 102084735
dimethyl 2-benzylpiperidine-4,4-dicarboxylate
CID 162768511
(1R,8aS)-1-[methyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11068140
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11392540
dimethyl 3-[(R)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 101107147
methyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate
CID 101237474

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate (CID 177482178) is cis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate is C/C=C\[C@@H]1CC(C(=O)OC)(C(=O)OC)CC[C@H]1O[Si](C)(c1ccccc1)c1ccccc1.
What is the InChIKey of cis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate?
The InChIKey is KWVCYKPQPFHHFW-FGTXVGKGSA-N. The full InChI is InChI=1S/C26H32O5Si/c1-5-12-20-19-26(24(27)29-2,25(28)30-3)18-17-23(20)31-32(4,21-13-8-6-9-14-21)22-15-10-7-11-16-22/h5-16,20,23H,17-19H2,1-4H3/b12-5-/t20-,23-/m1/s1.
What are the key properties of cis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate?
cis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate has a molecular weight of 452.62 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 177482178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).