methyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate

C32H54O6Si2 — CID 173270962

IUPACmethyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate
SMILESC=C1C(=CC(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCOCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H54O6Si2/c1-24-26(22-28(33)34-8)21-27(37-39(9,10)31(2,3)4)30(29(24)38-40(11,12)32(5,6)7)36-20-16-19-35-23-25-17-14-13-15-18-25/h13-15,17-18,22,27,29-30H,1,16,19-21,23H2,2-12H3/t27-,29-,30-/m1/s1
InChIKeyLDGQQJJKXZWMGK-MJLPRTPSSA-N
MW590.95 g/mol
LogP7.82
Rot. Bonds12

About methyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate

methyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate (PubChem CID 173270962) has the molecular formula C32H54O6Si2 and a molecular weight of 590.95 g/mol. Its IUPAC name is methyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate
PubChem CID173270962
Molecular FormulaC32H54O6Si2
Molecular Weight590.95 g/mol
Exact Mass590.35
IUPAC Namemethyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate
SMILESC=C1C(=CC(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCOCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H54O6Si2/c1-24-26(22-28(33)34-8)21-27(37-39(9,10)31(2,3)4)30(29(24)38-40(11,12)32(5,6)7)36-20-16-19-35-23-25-17-14-13-15-18-25/h13-15,17-18,22,27,29-30H,1,16,19-21,23H2,2-12H3/t27-,29-,30-/m1/s1
InChIKeyLDGQQJJKXZWMGK-MJLPRTPSSA-N
XLogP7.82
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.95
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(diphenyl)silyl]oxypropoxy]-2-methylidenecyclohexylidene]ethanol
CID 162404924
tert-butyl-[(3R,6S)-2-methoxy-4-methylidene-6-(2-phenylmethoxyethyl)oxan-3-yl]oxy-dimethylsilane
CID 102400006
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
tert-butyl-dimethyl-[(2R,3R,6S)-4-methylidene-6-(2-phenylmethoxyethyl)-2-prop-2-enyloxan-3-yl]oxysilane
CID 102400011
tert-butyl-[(1R,2R,3R,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-(3-fluoropropyl)-4-methylidenecyclohexyl]oxy-dimethylsilane
CID 11764756
methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexylidene]acetate
CID 11409489
(1R,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxycyclohexan-1-ol
CID 10616882
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate
CID 10622375
(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 53473858
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
methyl (1S)-3-(3-phenylmethoxypropoxy)cyclopentane-1-carboxylate
CID 59907113
[(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol
CID 163323877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate?
The IUPAC name of methyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate (CID 173270962) is methyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate.
What is the SMILES notation for methyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate?
The canonical SMILES for methyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate is C=C1C(=CC(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCOCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate?
The InChIKey is LDGQQJJKXZWMGK-MJLPRTPSSA-N. The full InChI is InChI=1S/C32H54O6Si2/c1-24-26(22-28(33)34-8)21-27(37-39(9,10)31(2,3)4)30(29(24)38-40(11,12)32(5,6)7)36-20-16-19-35-23-25-17-14-13-15-18-25/h13-15,17-18,22,27,29-30H,1,16,19-21,23H2,2-12H3/t27-,29-,30-/m1/s1.
What are the key properties of methyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate?
methyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate has a molecular weight of 590.95 g/mol, XLogP of 7.82, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate is sourced from PubChem (CID 173270962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).