ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate

C24H38O6 — CID 102457430

IUPACditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C[C@H](CO)CCCOCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H38O6/c1-23(2,3)29-21(26)20(22(27)30-24(4,5)6)15-19(16-25)13-10-14-28-17-18-11-8-7-9-12-18/h7-9,11-12,19-20,25H,10,13-17H2,1-6H3/t19-/m1/s1
InChIKeyYECJXFYGHJWBQH-LJQANCHMSA-N
MW422.56 g/mol
LogP4.28
Rot. Bonds11

About ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate

ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate (PubChem CID 102457430) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate
PubChem CID102457430
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Nameditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C[C@H](CO)CCCOCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H38O6/c1-23(2,3)29-21(26)20(22(27)30-24(4,5)6)15-19(16-25)13-10-14-28-17-18-11-8-7-9-12-18/h7-9,11-12,19-20,25H,10,13-17H2,1-6H3/t19-/m1/s1
InChIKeyYECJXFYGHJWBQH-LJQANCHMSA-N
XLogP4.28
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
2-(7-phenylmethoxyheptyl)propane-1,3-diol
CID 10612787
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
CID 58234339
tert-butyl 2-acetamido-7-phenylmethoxyheptanoate
CID 131871303
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate
CID 10475514
tert-butyl (2S)-3-amino-2-hydroxy-4-phenylmethoxybutanoate
CID 71433233
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate
CID 101384316
4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
CID 121340253
(2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid
CID 101237570
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
CID 86647244

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate?
The IUPAC name of ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate (CID 102457430) is ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate is CC(C)(C)OC(=O)C(C[C@H](CO)CCCOCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate?
The InChIKey is YECJXFYGHJWBQH-LJQANCHMSA-N. The full InChI is InChI=1S/C24H38O6/c1-23(2,3)29-21(26)20(22(27)30-24(4,5)6)15-19(16-25)13-10-14-28-17-18-11-8-7-9-12-18/h7-9,11-12,19-20,25H,10,13-17H2,1-6H3/t19-/m1/s1.
What are the key properties of ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate?
ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate has a molecular weight of 422.56 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate is sourced from PubChem (CID 102457430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).