(5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one

C31H45NO3 — CID 58598438

IUPAC(5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H]2CCC(=O)N2)c(C)c1
InChIInChI=1S/C31H45NO3/c1-8-31(9-2,24-12-10-23(21(3)18-24)11-16-28(33)30(5,6)7)25-13-15-27(22(4)19-25)35-20-26-14-17-29(34)32-26/h10,12-13,15,18-19,26,28,33H,8-9,11,14,16-17,20H2,1-7H3,(H,32,34)/t26-,28?/m0/s1
InChIKeyKVYFCTCVABTTIX-QODXOHEASA-N
MW479.71 g/mol
LogP6.41
Rot. Bonds10

About (5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one

(5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one (PubChem CID 58598438) has the molecular formula C31H45NO3 and a molecular weight of 479.71 g/mol. Its IUPAC name is (5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one
PubChem CID58598438
Molecular FormulaC31H45NO3
Molecular Weight479.71 g/mol
Exact Mass479.34
IUPAC Name(5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H]2CCC(=O)N2)c(C)c1
InChIInChI=1S/C31H45NO3/c1-8-31(9-2,24-12-10-23(21(3)18-24)11-16-28(33)30(5,6)7)25-13-15-27(22(4)19-25)35-20-26-14-17-29(34)32-26/h10,12-13,15,18-19,26,28,33H,8-9,11,14,16-17,20H2,1-7H3,(H,32,34)/t26-,28?/m0/s1
InChIKeyKVYFCTCVABTTIX-QODXOHEASA-N
XLogP6.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one (CID 58598438) is (5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one is CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H]2CCC(=O)N2)c(C)c1.
What is the InChIKey of (5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one?
The InChIKey is KVYFCTCVABTTIX-QODXOHEASA-N. The full InChI is InChI=1S/C31H45NO3/c1-8-31(9-2,24-12-10-23(21(3)18-24)11-16-28(33)30(5,6)7)25-13-15-27(22(4)19-25)35-20-26-14-17-29(34)32-26/h10,12-13,15,18-19,26,28,33H,8-9,11,14,16-17,20H2,1-7H3,(H,32,34)/t26-,28?/m0/s1.
What are the key properties of (5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one?
(5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one has a molecular weight of 479.71 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one is sourced from PubChem (CID 58598438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).