(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one

C48H62N2O6 — CID 139089453

IUPAC(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one
SMILESCC(C)C[C@@H]([C@H](O)[C@@H]1CCOC1=O)N(Cc1ccccc1)Cc1ccccc1.CC(C)C[C@@H]([C@H](O)[C@@H]1CCOC1=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/2C24H31NO3/c2*1-18(2)15-22(23(26)21-13-14-28-24(21)27)25(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h2*3-12,18,21-23,26H,13-17H2,1-2H3/t2*21-,22-,23+/m00/s1
InChIKeyAYSYIJBOEONZCD-UCAIGWATSA-N
MW763.03 g/mol
LogP8.06
Rot. Bonds18

About (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one

(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one (PubChem CID 139089453) has the molecular formula C48H62N2O6 and a molecular weight of 763.03 g/mol. Its IUPAC name is (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one
PubChem CID139089453
Molecular FormulaC48H62N2O6
Molecular Weight763.03 g/mol
Exact Mass762.46
IUPAC Name(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one
SMILESCC(C)C[C@@H]([C@H](O)[C@@H]1CCOC1=O)N(Cc1ccccc1)Cc1ccccc1.CC(C)C[C@@H]([C@H](O)[C@@H]1CCOC1=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/2C24H31NO3/c2*1-18(2)15-22(23(26)21-13-14-28-24(21)27)25(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h2*3-12,18,21-23,26H,13-17H2,1-2H3/t2*21-,22-,23+/m00/s1
InChIKeyAYSYIJBOEONZCD-UCAIGWATSA-N
XLogP8.06
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.03
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one with MolForge

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Related Compounds

(3S,4S)-tert-Butyl 4-dibenzylamino-3-hydroxy-5-phenylpentanoate
CID 10599465
(3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one
CID 11154243
(3R)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxypropyl]oxolan-2-one
CID 11221468
(3R)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one
CID 11280484
(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one
CID 11372457
(3R)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one
CID 11384471
(3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one
CID 11785238
methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 13949679
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 13949681
Pentanoic acid, 4-(dibenzylamino)-3-hydroxy-5-phenyl-, ethyl ester
CID 563904
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoate
CID 13949684
ethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate
CID 14463507

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one?
The IUPAC name of (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one (CID 139089453) is (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one?
The canonical SMILES for (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one is CC(C)C[C@@H]([C@H](O)[C@@H]1CCOC1=O)N(Cc1ccccc1)Cc1ccccc1.CC(C)C[C@@H]([C@H](O)[C@@H]1CCOC1=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one?
The InChIKey is AYSYIJBOEONZCD-UCAIGWATSA-N. The full InChI is InChI=1S/2C24H31NO3/c2*1-18(2)15-22(23(26)21-13-14-28-24(21)27)25(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h2*3-12,18,21-23,26H,13-17H2,1-2H3/t2*21-,22-,23+/m00/s1.
What are the key properties of (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one?
(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one has a molecular weight of 763.03 g/mol, XLogP of 8.06, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one is sourced from PubChem (CID 139089453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).