S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate

C25H41NO4S — CID 58112212

IUPACS-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate
SMILESCCCCCC[C@H]1C(=O)N[C@](C(=O)SC2CCCCC2)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C25H41NO4S/c1-3-4-5-12-17-20-22(28)26-25(24(20,2)30,21(27)18-13-8-6-9-14-18)23(29)31-19-15-10-7-11-16-19/h8,13,18-21,27,30H,3-7,9-12,14-17H2,1-2H3,(H,26,28)/t18-,20+,21+,24+,25+/m1/s1
InChIKeyQEOQCQQSHXAFLY-VAQZVYIFSA-N
MW451.67 g/mol
LogP4.50
Rot. Bonds9

About S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate

S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate (PubChem CID 58112212) has the molecular formula C25H41NO4S and a molecular weight of 451.67 g/mol. Its IUPAC name is S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate.

Molecular Properties

Compound NameS-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate
PubChem CID58112212
Molecular FormulaC25H41NO4S
Molecular Weight451.67 g/mol
Exact Mass451.28
IUPAC NameS-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate
SMILESCCCCCC[C@H]1C(=O)N[C@](C(=O)SC2CCCCC2)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C25H41NO4S/c1-3-4-5-12-17-20-22(28)26-25(24(20,2)30,21(27)18-13-8-6-9-14-18)23(29)31-19-15-10-7-11-16-19/h8,13,18-21,27,30H,3-7,9-12,14-17H2,1-2H3,(H,26,28)/t18-,20+,21+,24+,25+/m1/s1
InChIKeyQEOQCQQSHXAFLY-VAQZVYIFSA-N
XLogP4.50
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.67
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 11962082
(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 58729189
2-acetamido-2-[(2R,3S,4R)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetic acid
CID 59685128
2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid
CID 163037652
(3R,4S,5R)-5-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-4-hydroxy-4-methyl-3-propylpyrrolidin-2-one
CID 58995132
(1R,4R,5S)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 86608452
(4S,5R)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426604
methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
CID 16722262
(3R,4S,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one
CID 59560659
(3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid
CID 89129872
(2R,3S,4R)-4-(2-bromoethyl)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde
CID 143425391
[cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate
CID 87194523

Frequently Asked Questions

What is the IUPAC name of S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate?
The IUPAC name of S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate (CID 58112212) is S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate.
What is the SMILES notation for S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate?
The canonical SMILES for S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate is CCCCCC[C@H]1C(=O)N[C@](C(=O)SC2CCCCC2)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O.
What is the InChIKey of S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate?
The InChIKey is QEOQCQQSHXAFLY-VAQZVYIFSA-N. The full InChI is InChI=1S/C25H41NO4S/c1-3-4-5-12-17-20-22(28)26-25(24(20,2)30,21(27)18-13-8-6-9-14-18)23(29)31-19-15-10-7-11-16-19/h8,13,18-21,27,30H,3-7,9-12,14-17H2,1-2H3,(H,26,28)/t18-,20+,21+,24+,25+/m1/s1.
What are the key properties of S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate?
S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate has a molecular weight of 451.67 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate is sourced from PubChem (CID 58112212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).