(5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one

C23H31NO4S — CID 71038756

IUPAC(5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one
SMILESCCCCCC(O)c1ccc(N2C(=O)CC(O)[C@@H]2COCc2ccc(C)s2)cc1
InChIInChI=1S/C23H31NO4S/c1-3-4-5-6-21(25)17-8-10-18(11-9-17)24-20(22(26)13-23(24)27)15-28-14-19-12-7-16(2)29-19/h7-12,20-22,25-26H,3-6,13-15H2,1-2H3/t20-,21?,22?/m0/s1
InChIKeyNKQALFDGUVVNQO-HWELCPFYSA-N
MW417.57 g/mol
LogP4.35
Rot. Bonds10

About (5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one

(5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one (PubChem CID 71038756) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is (5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one
PubChem CID71038756
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name(5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one
SMILESCCCCCC(O)c1ccc(N2C(=O)CC(O)[C@@H]2COCc2ccc(C)s2)cc1
InChIInChI=1S/C23H31NO4S/c1-3-4-5-6-21(25)17-8-10-18(11-9-17)24-20(22(26)13-23(24)27)15-28-14-19-12-7-16(2)29-19/h7-12,20-22,25-26H,3-6,13-15H2,1-2H3/t20-,21?,22?/m0/s1
InChIKeyNKQALFDGUVVNQO-HWELCPFYSA-N
XLogP4.35
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one (CID 71038756) is (5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one is CCCCCC(O)c1ccc(N2C(=O)CC(O)[C@@H]2COCc2ccc(C)s2)cc1.
What is the InChIKey of (5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one?
The InChIKey is NKQALFDGUVVNQO-HWELCPFYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-3-4-5-6-21(25)17-8-10-18(11-9-17)24-20(22(26)13-23(24)27)15-28-14-19-12-7-16(2)29-19/h7-12,20-22,25-26H,3-6,13-15H2,1-2H3/t20-,21?,22?/m0/s1.
What are the key properties of (5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one?
(5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one has a molecular weight of 417.57 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 71038756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).