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

C18H31NO3 — CID 70951563

IUPAC(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one
SMILESCCCCCC[C@H]1C(=O)N[C@H]([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C18H31NO3/c1-3-4-5-9-12-14-17(21)19-16(18(14,2)22)15(20)13-10-7-6-8-11-13/h7,10,13-16,20,22H,3-6,8-9,11-12H2,1-2H3,(H,19,21)/t13-,14+,15+,16-,18+/m1/s1
InChIKeyHDJXTYYUKUILDT-JFBPSJKJSA-N
MW309.45 g/mol
LogP2.54
Rot. Bonds7

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

(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one (PubChem CID 70951563) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one
PubChem CID70951563
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one
SMILESCCCCCC[C@H]1C(=O)N[C@H]([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C18H31NO3/c1-3-4-5-9-12-14-17(21)19-16(18(14,2)22)15(20)13-10-7-6-8-11-13/h7,10,13-16,20,22H,3-6,8-9,11-12H2,1-2H3,(H,19,21)/t13-,14+,15+,16-,18+/m1/s1
InChIKeyHDJXTYYUKUILDT-JFBPSJKJSA-N
XLogP2.54
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one?
The IUPAC name of (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one (CID 70951563) is (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-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]-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one?
The canonical SMILES for (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one is CCCCCC[C@H]1C(=O)N[C@H]([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]-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one?
The InChIKey is HDJXTYYUKUILDT-JFBPSJKJSA-N. The full InChI is InChI=1S/C18H31NO3/c1-3-4-5-9-12-14-17(21)19-16(18(14,2)22)15(20)13-10-7-6-8-11-13/h7,10,13-16,20,22H,3-6,8-9,11-12H2,1-2H3,(H,19,21)/t13-,14+,15+,16-,18+/m1/s1.
What are the key properties of (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one?
(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one has a molecular weight of 309.45 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one is sourced from PubChem (CID 70951563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).