(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one

C26H43NO4 — CID 58729189

IUPAC(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one
SMILESCCCCCC[C@H]1C(=O)N[C@](C(=O)CC2CCCCC2)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C26H43NO4/c1-3-4-5-12-17-21-24(30)27-26(25(21,2)31,23(29)20-15-10-7-11-16-20)22(28)18-19-13-8-6-9-14-19/h10,15,19-21,23,29,31H,3-9,11-14,16-18H2,1-2H3,(H,27,30)/t20-,21+,23+,25+,26-/m1/s1
InChIKeyLBJZNKCLSTUAON-YHIMMSLVSA-N
MW433.63 g/mol
LogP4.45
Rot. Bonds10

About (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one

(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one (PubChem CID 58729189) has the molecular formula C26H43NO4 and a molecular weight of 433.63 g/mol. Its IUPAC name is (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one
PubChem CID58729189
Molecular FormulaC26H43NO4
Molecular Weight433.63 g/mol
Exact Mass433.32
IUPAC Name(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one
SMILESCCCCCC[C@H]1C(=O)N[C@](C(=O)CC2CCCCC2)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C26H43NO4/c1-3-4-5-12-17-21-24(30)27-26(25(21,2)31,23(29)20-15-10-7-11-16-20)22(28)18-19-13-8-6-9-14-19/h10,15,19-21,23,29,31H,3-9,11-14,16-18H2,1-2H3,(H,27,30)/t20-,21+,23+,25+,26-/m1/s1
InChIKeyLBJZNKCLSTUAON-YHIMMSLVSA-N
XLogP4.45
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.63
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one with MolForge

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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
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
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
(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
(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
(2R,3S,4R)-4-(2-bromoethyl)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde
CID 143425391
(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
[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
(3S,6R,7S,7aR)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 70658476
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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one?
The IUPAC name of (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) is (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one?
The canonical SMILES for (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one is CCCCCC[C@H]1C(=O)N[C@](C(=O)CC2CCCCC2)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O.
What is the InChIKey of (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one?
The InChIKey is LBJZNKCLSTUAON-YHIMMSLVSA-N. The full InChI is InChI=1S/C26H43NO4/c1-3-4-5-12-17-21-24(30)27-26(25(21,2)31,23(29)20-15-10-7-11-16-20)22(28)18-19-13-8-6-9-14-19/h10,15,19-21,23,29,31H,3-9,11-14,16-18H2,1-2H3,(H,27,30)/t20-,21+,23+,25+,26-/m1/s1.
What are the key properties of (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one?
(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one has a molecular weight of 433.63 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one is sourced from PubChem (CID 58729189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).