dipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate

C20H30O5 — CID 101114387

IUPACdipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate
SMILESCc1cc(C)c(CC(C(=O)OC(C)C)[C@H](O)C(=O)OC(C)C)c(C)c1
InChIInChI=1S/C20H30O5/c1-11(2)24-19(22)17(18(21)20(23)25-12(3)4)10-16-14(6)8-13(5)9-15(16)7/h8-9,11-12,17-18,21H,10H2,1-7H3/t17?,18-/m0/s1
InChIKeyMJRABAMBVZBPFR-ZVAWYAOSSA-N
MW350.46 g/mol
LogP3.03
Rot. Bonds7

About dipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate

dipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate (PubChem CID 101114387) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is dipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate
PubChem CID101114387
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namedipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate
SMILESCc1cc(C)c(CC(C(=O)OC(C)C)[C@H](O)C(=O)OC(C)C)c(C)c1
InChIInChI=1S/C20H30O5/c1-11(2)24-19(22)17(18(21)20(23)25-12(3)4)10-16-14(6)8-13(5)9-15(16)7/h8-9,11-12,17-18,21H,10H2,1-7H3/t17?,18-/m0/s1
InChIKeyMJRABAMBVZBPFR-ZVAWYAOSSA-N
XLogP3.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate?
The IUPAC name of dipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate (CID 101114387) is dipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate.
What is the SMILES notation for dipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate?
The canonical SMILES for dipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate is Cc1cc(C)c(CC(C(=O)OC(C)C)[C@H](O)C(=O)OC(C)C)c(C)c1.
What is the InChIKey of dipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate?
The InChIKey is MJRABAMBVZBPFR-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H30O5/c1-11(2)24-19(22)17(18(21)20(23)25-12(3)4)10-16-14(6)8-13(5)9-15(16)7/h8-9,11-12,17-18,21H,10H2,1-7H3/t17?,18-/m0/s1.
What are the key properties of dipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate?
dipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate has a molecular weight of 350.46 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate is sourced from PubChem (CID 101114387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).