benzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate

C24H36O7 — CID 101182761

IUPACbenzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate
SMILESCC(C)C[C@H](CC(=O)OCc1ccccc1)OC(=O)C[C@@H](C)OC(=O)C[C@H](O)C(C)C
InChIInChI=1S/C24H36O7/c1-16(2)11-20(13-22(26)29-15-19-9-7-6-8-10-19)31-23(27)12-18(5)30-24(28)14-21(25)17(3)4/h6-10,16-18,20-21,25H,11-15H2,1-5H3/t18-,20-,21+/m1/s1
InChIKeyFNUDPVAZAHOGOP-NRSPTQNISA-N
MW436.55 g/mol
LogP3.81
Rot. Bonds13

About benzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate

benzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate (PubChem CID 101182761) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is benzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate
PubChem CID101182761
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Namebenzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate
SMILESCC(C)C[C@H](CC(=O)OCc1ccccc1)OC(=O)C[C@@H](C)OC(=O)C[C@H](O)C(C)C
InChIInChI=1S/C24H36O7/c1-16(2)11-20(13-22(26)29-15-19-9-7-6-8-10-19)31-23(27)12-18(5)30-24(28)14-21(25)17(3)4/h6-10,16-18,20-21,25H,11-15H2,1-5H3/t18-,20-,21+/m1/s1
InChIKeyFNUDPVAZAHOGOP-NRSPTQNISA-N
XLogP3.81
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate with MolForge

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Related Compounds

benzyl 3-carbonochloridoyloxybutanoate
CID 141482174
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl (3R)-3-tert-butyl-5-methylhexanoate
CID 167662397
benzyl 3-hydroxybutanoate
CID 562226
5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate
CID 66887600
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
dibenzyl 3-hydroxypentanedioate
CID 23067924
dibenzyl 2-amino-3-hydroxypentanedioate
CID 150974929
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
CID 175392349
benzyl 4-amino-3-methylpentanoate
CID 174893438

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate?
The IUPAC name of benzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate (CID 101182761) is benzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate.
What is the SMILES notation for benzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate?
The canonical SMILES for benzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate is CC(C)C[C@H](CC(=O)OCc1ccccc1)OC(=O)C[C@@H](C)OC(=O)C[C@H](O)C(C)C.
What is the InChIKey of benzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate?
The InChIKey is FNUDPVAZAHOGOP-NRSPTQNISA-N. The full InChI is InChI=1S/C24H36O7/c1-16(2)11-20(13-22(26)29-15-19-9-7-6-8-10-19)31-23(27)12-18(5)30-24(28)14-21(25)17(3)4/h6-10,16-18,20-21,25H,11-15H2,1-5H3/t18-,20-,21+/m1/s1.
What are the key properties of benzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate?
benzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate has a molecular weight of 436.55 g/mol, XLogP of 3.81, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate is sourced from PubChem (CID 101182761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).