dipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate

C22H24O8 — CID 177435126

IUPACdipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate
SMILESCC(C)OC(=O)[C@H](O)[C@@H](OC(=O)C(=O)c1ccc2ccccc2c1)C(=O)OC(C)C
InChIInChI=1S/C22H24O8/c1-12(2)28-21(26)18(24)19(22(27)29-13(3)4)30-20(25)17(23)16-10-9-14-7-5-6-8-15(14)11-16/h5-13,18-19,24H,1-4H3/t18-,19-/m1/s1
InChIKeyYPAJPJUQGWECOU-RTBURBONSA-N
MW416.43 g/mol
LogP2.20
Rot. Bonds8

About dipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate

dipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate (PubChem CID 177435126) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is dipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate
PubChem CID177435126
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Namedipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate
SMILESCC(C)OC(=O)[C@H](O)[C@@H](OC(=O)C(=O)c1ccc2ccccc2c1)C(=O)OC(C)C
InChIInChI=1S/C22H24O8/c1-12(2)28-21(26)18(24)19(22(27)29-13(3)4)30-20(25)17(23)16-10-9-14-7-5-6-8-15(14)11-16/h5-13,18-19,24H,1-4H3/t18-,19-/m1/s1
InChIKeyYPAJPJUQGWECOU-RTBURBONSA-N
XLogP2.20
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-naphthalen-2-yl-2-oxoacetate
CID 3726008
1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate
CID 102480202
1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
2-(1-propan-2-yloxyethenyl)naphthalene
CID 157040418
(2S)-2-hydroxy-1-naphthalen-2-ylpropan-1-one
CID 10130388
benzyl 2-naphthalen-2-yl-2-oxoacetate
CID 18370584
(2-naphthalen-2-yl-2-oxoethyl) (2S)-2-hydroxy-3-methylbutanoate
CID 57379444
(2R)-2-amino-1-naphthalen-2-ylpropan-1-one
CID 67852700
1-naphthalen-2-yl-2-propan-2-yloxyethanone
CID 79567011
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
[(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate
CID 102128962
2-methoxy-1-naphthalen-2-ylpropan-1-one
CID 79616176

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate?
The IUPAC name of dipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate (CID 177435126) is dipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate.
What is the SMILES notation for dipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate?
The canonical SMILES for dipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate is CC(C)OC(=O)[C@H](O)[C@@H](OC(=O)C(=O)c1ccc2ccccc2c1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate?
The InChIKey is YPAJPJUQGWECOU-RTBURBONSA-N. The full InChI is InChI=1S/C22H24O8/c1-12(2)28-21(26)18(24)19(22(27)29-13(3)4)30-20(25)17(23)16-10-9-14-7-5-6-8-15(14)11-16/h5-13,18-19,24H,1-4H3/t18-,19-/m1/s1.
What are the key properties of dipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate?
dipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate has a molecular weight of 416.43 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate is sourced from PubChem (CID 177435126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).