ethane;trans-(1R,3S)-3-[[tert-butyl(diphenyl)-λ4-sulfanyl]oxymethyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde

C28H42O2S — CID 143867199

IUPACethane;trans-(1R,3S)-3-[[tert-butyl(diphenyl)-λ4-sulfanyl]oxymethyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde
SMILESCC.CC1(C)[C@@H](COS(c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@]1(C)C=O
InChIInChI=1S/C26H36O2S.C2H6/c1-24(2,3)29(22-13-9-7-10-14-22,23-15-11-8-12-16-23)28-19-21-17-18-26(6,20-27)25(21,4)5;1-2/h7-16,20-21H,17-19H2,1-6H3;1-2H3/t21-,26+;/m1./s1
InChIKeyJYDQYQHNKUQHDF-YEVDRUJESA-N
MW442.71 g/mol
LogP8.31
Rot. Bonds6

About ethane;trans-(1R,3S)-3-[[tert-butyl(diphenyl)-λ4-sulfanyl]oxymethyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde

ethane;trans-(1R,3S)-3-[[tert-butyl(diphenyl)-λ4-sulfanyl]oxymethyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde (PubChem CID 143867199) has the molecular formula C28H42O2S and a molecular weight of 442.71 g/mol. Its IUPAC name is ethane;trans-(1R,3S)-3-[[tert-butyl(diphenyl)-λ4-sulfanyl]oxymethyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde.

Molecular Properties

Compound Nameethane;trans-(1R,3S)-3-[[tert-butyl(diphenyl)-λ4-sulfanyl]oxymethyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde
PubChem CID143867199
Molecular FormulaC28H42O2S
Molecular Weight442.71 g/mol
Exact Mass442.29
IUPAC Nameethane;trans-(1R,3S)-3-[[tert-butyl(diphenyl)-λ4-sulfanyl]oxymethyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde
SMILESCC.CC1(C)[C@@H](COS(c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@]1(C)C=O
InChIInChI=1S/C26H36O2S.C2H6/c1-24(2,3)29(22-13-9-7-10-14-22,23-15-11-8-12-16-23)28-19-21-17-18-26(6,20-27)25(21,4)5;1-2/h7-16,20-21H,17-19H2,1-6H3;1-2H3/t21-,26+;/m1./s1
InChIKeyJYDQYQHNKUQHDF-YEVDRUJESA-N
XLogP8.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.71
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;trans-(1R,3S)-3-[[tert-butyl(diphenyl)-λ4-sulfanyl]oxymethyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde?
The IUPAC name of ethane;trans-(1R,3S)-3-[[tert-butyl(diphenyl)-λ4-sulfanyl]oxymethyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde (CID 143867199) is ethane;trans-(1R,3S)-3-[[tert-butyl(diphenyl)-λ4-sulfanyl]oxymethyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde.
What is the SMILES notation for ethane;trans-(1R,3S)-3-[[tert-butyl(diphenyl)-λ4-sulfanyl]oxymethyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde?
The canonical SMILES for ethane;trans-(1R,3S)-3-[[tert-butyl(diphenyl)-λ4-sulfanyl]oxymethyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde is CC.CC1(C)[C@@H](COS(c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@]1(C)C=O.
What is the InChIKey of ethane;trans-(1R,3S)-3-[[tert-butyl(diphenyl)-λ4-sulfanyl]oxymethyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde?
The InChIKey is JYDQYQHNKUQHDF-YEVDRUJESA-N. The full InChI is InChI=1S/C26H36O2S.C2H6/c1-24(2,3)29(22-13-9-7-10-14-22,23-15-11-8-12-16-23)28-19-21-17-18-26(6,20-27)25(21,4)5;1-2/h7-16,20-21H,17-19H2,1-6H3;1-2H3/t21-,26+;/m1./s1.
What are the key properties of ethane;trans-(1R,3S)-3-[[tert-butyl(diphenyl)-λ4-sulfanyl]oxymethyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde?
ethane;trans-(1R,3S)-3-[[tert-butyl(diphenyl)-λ4-sulfanyl]oxymethyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde has a molecular weight of 442.71 g/mol, XLogP of 8.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;trans-(1R,3S)-3-[[tert-butyl(diphenyl)-λ4-sulfanyl]oxymethyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde is sourced from PubChem (CID 143867199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).