tert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate

C21H30O4S — CID 135048527

IUPACtert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate
SMILESCC(C)(C)OC(=O)CCCCC[C@@]1(S(=O)c2ccccc2)C=CC[C@@H]1O
InChIInChI=1S/C21H30O4S/c1-20(2,3)25-19(23)14-8-5-9-15-21(16-10-13-18(21)22)26(24)17-11-6-4-7-12-17/h4,6-7,10-12,16,18,22H,5,8-9,13-15H2,1-3H3/t18-,21+,26?/m0/s1
InChIKeyDXZHWMRASIELKR-ZSFYKYPJSA-N
MW378.53 g/mol
LogP4.15
Rot. Bonds8

About tert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate

tert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate (PubChem CID 135048527) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is tert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate
PubChem CID135048527
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Nametert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate
SMILESCC(C)(C)OC(=O)CCCCC[C@@]1(S(=O)c2ccccc2)C=CC[C@@H]1O
InChIInChI=1S/C21H30O4S/c1-20(2,3)25-19(23)14-8-5-9-15-21(16-10-13-18(21)22)26(24)17-11-6-4-7-12-17/h4,6-7,10-12,16,18,22H,5,8-9,13-15H2,1-3H3/t18-,21+,26?/m0/s1
InChIKeyDXZHWMRASIELKR-ZSFYKYPJSA-N
XLogP4.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate?
The IUPAC name of tert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate (CID 135048527) is tert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate.
What is the SMILES notation for tert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate?
The canonical SMILES for tert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate is CC(C)(C)OC(=O)CCCCC[C@@]1(S(=O)c2ccccc2)C=CC[C@@H]1O.
What is the InChIKey of tert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate?
The InChIKey is DXZHWMRASIELKR-ZSFYKYPJSA-N. The full InChI is InChI=1S/C21H30O4S/c1-20(2,3)25-19(23)14-8-5-9-15-21(16-10-13-18(21)22)26(24)17-11-6-4-7-12-17/h4,6-7,10-12,16,18,22H,5,8-9,13-15H2,1-3H3/t18-,21+,26?/m0/s1.
What are the key properties of tert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate?
tert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate has a molecular weight of 378.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate is sourced from PubChem (CID 135048527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).