(1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol

C28H34O3SSeSi — CID 11512398

IUPAC(1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol
SMILESCc1ccc(S(=O)(=O)C[C@@H]2[C@H](C[Se]c3ccccc3)[C@@H]([Si](C)(C)c3ccccc3)C[C@H]2O)cc1
InChIInChI=1S/C28H34O3SSeSi/c1-21-14-16-22(17-15-21)32(30,31)19-25-26(20-33-23-10-6-4-7-11-23)28(18-27(25)29)34(2,3)24-12-8-5-9-13-24/h4-17,25-29H,18-20H2,1-3H3/t25-,26+,27-,28+/m1/s1
InChIKeyLZSIIDQBBCXAGL-GCFVYEKYSA-N
MW557.69 g/mol
LogP4.20
Rot. Bonds8

About (1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol

(1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol (PubChem CID 11512398) has the molecular formula C28H34O3SSeSi and a molecular weight of 557.69 g/mol. Its IUPAC name is (1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol
PubChem CID11512398
Molecular FormulaC28H34O3SSeSi
Molecular Weight557.69 g/mol
Exact Mass558.12
IUPAC Name(1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol
SMILESCc1ccc(S(=O)(=O)C[C@@H]2[C@H](C[Se]c3ccccc3)[C@@H]([Si](C)(C)c3ccccc3)C[C@H]2O)cc1
InChIInChI=1S/C28H34O3SSeSi/c1-21-14-16-22(17-15-21)32(30,31)19-25-26(20-33-23-10-6-4-7-11-23)28(18-27(25)29)34(2,3)24-12-8-5-9-13-24/h4-17,25-29H,18-20H2,1-3H3/t25-,26+,27-,28+/m1/s1
InChIKeyLZSIIDQBBCXAGL-GCFVYEKYSA-N
XLogP4.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol?
The IUPAC name of (1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol (CID 11512398) is (1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol?
The canonical SMILES for (1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol is Cc1ccc(S(=O)(=O)C[C@@H]2[C@H](C[Se]c3ccccc3)[C@@H]([Si](C)(C)c3ccccc3)C[C@H]2O)cc1.
What is the InChIKey of (1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol?
The InChIKey is LZSIIDQBBCXAGL-GCFVYEKYSA-N. The full InChI is InChI=1S/C28H34O3SSeSi/c1-21-14-16-22(17-15-21)32(30,31)19-25-26(20-33-23-10-6-4-7-11-23)28(18-27(25)29)34(2,3)24-12-8-5-9-13-24/h4-17,25-29H,18-20H2,1-3H3/t25-,26+,27-,28+/m1/s1.
What are the key properties of (1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol?
(1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol has a molecular weight of 557.69 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol is sourced from PubChem (CID 11512398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).