[(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate

C30H34O4Si — CID 56651565

IUPAC[(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate
SMILESC=C1[C@H](O)C[C@H](OC(=O)c2ccccc2)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H34O4Si/c1-22-26(28(20-27(22)31)34-29(32)23-14-8-5-9-15-23)21-33-35(30(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28,31H,1,20-21H2,2-4H3/t26-,27+,28-/m0/s1
InChIKeyCFGAROWHGQIIAI-IARZGTGTSA-N
MW486.68 g/mol
LogP4.73
Rot. Bonds7

About [(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate

[(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate (PubChem CID 56651565) has the molecular formula C30H34O4Si and a molecular weight of 486.68 g/mol. Its IUPAC name is [(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate.

Molecular Properties

Compound Name[(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate
PubChem CID56651565
Molecular FormulaC30H34O4Si
Molecular Weight486.68 g/mol
Exact Mass486.22
IUPAC Name[(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate
SMILESC=C1[C@H](O)C[C@H](OC(=O)c2ccccc2)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H34O4Si/c1-22-26(28(20-27(22)31)34-29(32)23-14-8-5-9-15-23)21-33-35(30(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28,31H,1,20-21H2,2-4H3/t26-,27+,28-/m0/s1
InChIKeyCFGAROWHGQIIAI-IARZGTGTSA-N
XLogP4.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] benzoate
CID 59157894
trans-(1R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylidenecyclopentan-1-ol
CID 101065622
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
[(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate
CID 101122663
[(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate
CID 10804730
tert-butyl (2R,3S,4S,5S)-3-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidine-1-carboxylate
CID 11444843
(1S,2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,2-diphenylethenyl)cyclobutan-1-ol
CID 10369362
(3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylidenethiolan-3-ol
CID 11383549
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate
CID 175984773
[(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate
CID 58940425

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate?
The IUPAC name of [(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate (CID 56651565) is [(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate.
What is the SMILES notation for [(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate?
The canonical SMILES for [(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate is C=C1[C@H](O)C[C@H](OC(=O)c2ccccc2)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate?
The InChIKey is CFGAROWHGQIIAI-IARZGTGTSA-N. The full InChI is InChI=1S/C30H34O4Si/c1-22-26(28(20-27(22)31)34-29(32)23-14-8-5-9-15-23)21-33-35(30(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28,31H,1,20-21H2,2-4H3/t26-,27+,28-/m0/s1.
What are the key properties of [(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate?
[(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate has a molecular weight of 486.68 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate is sourced from PubChem (CID 56651565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).