benzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate

C37H44O17 — CID 162258792

IUPACbenzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate
SMILESCCCCCOC(=O)C(CCC(=O)OCc1ccccc1)OC(=O)COC(=O)COC(=O)CO.O=C(CC[C@@H]1OC(=O)COC1=O)OCc1ccccc1
InChIInChI=1S/C23H30O11.C14H14O6/c1-2-3-7-12-30-23(29)18(10-11-19(25)31-14-17-8-5-4-6-9-17)34-22(28)16-33-21(27)15-32-20(26)13-24;15-12(18-8-10-4-2-1-3-5-10)7-6-11-14(17)19-9-13(16)20-11/h4-6,8-9,18,24H,2-3,7,10-16H2,1H3;1-5,11H,6-9H2/t;11-/m.0/s1
InChIKeyZYYIQHDNMSIFDS-WUSPCOQVSA-N
MW760.74 g/mol
LogP2.21
Rot. Bonds21

About benzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate

benzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate (PubChem CID 162258792) has the molecular formula C37H44O17 and a molecular weight of 760.74 g/mol. Its IUPAC name is benzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate.

Molecular Properties

Compound Namebenzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate
PubChem CID162258792
Molecular FormulaC37H44O17
Molecular Weight760.74 g/mol
Exact Mass760.26
IUPAC Namebenzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate
SMILESCCCCCOC(=O)C(CCC(=O)OCc1ccccc1)OC(=O)COC(=O)COC(=O)CO.O=C(CC[C@@H]1OC(=O)COC1=O)OCc1ccccc1
InChIInChI=1S/C23H30O11.C14H14O6/c1-2-3-7-12-30-23(29)18(10-11-19(25)31-14-17-8-5-4-6-9-17)34-22(28)16-33-21(27)15-32-20(26)13-24;15-12(18-8-10-4-2-1-3-5-10)7-6-11-14(17)19-9-13(16)20-11/h4-6,8-9,18,24H,2-3,7,10-16H2,1H3;1-5,11H,6-9H2/t;11-/m.0/s1
InChIKeyZYYIQHDNMSIFDS-WUSPCOQVSA-N
XLogP2.21
TPSA230.63 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.74
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze benzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate with MolForge

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Related Compounds

5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate
CID 118311235
4-O-benzyl 1-O-octyl butanedioate
CID 528266
CID 161031142
CID 161031142
benzyl 3-(3-tridecyloxiran-2-yl)propanoate
CID 101301212
benzyl heptadecanoate
CID 522569
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
benzyl 4-propan-2-yloctadecanoate
CID 174779566
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 54104657
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
benzyl 12-methoxyoctadecanoate
CID 174381311
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate?
The IUPAC name of benzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate (CID 162258792) is benzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate.
What is the SMILES notation for benzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate?
The canonical SMILES for benzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate is CCCCCOC(=O)C(CCC(=O)OCc1ccccc1)OC(=O)COC(=O)COC(=O)CO.O=C(CC[C@@H]1OC(=O)COC1=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate?
The InChIKey is ZYYIQHDNMSIFDS-WUSPCOQVSA-N. The full InChI is InChI=1S/C23H30O11.C14H14O6/c1-2-3-7-12-30-23(29)18(10-11-19(25)31-14-17-8-5-4-6-9-17)34-22(28)16-33-21(27)15-32-20(26)13-24;15-12(18-8-10-4-2-1-3-5-10)7-6-11-14(17)19-9-13(16)20-11/h4-6,8-9,18,24H,2-3,7,10-16H2,1H3;1-5,11H,6-9H2/t;11-/m.0/s1.
What are the key properties of benzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate?
benzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate has a molecular weight of 760.74 g/mol, XLogP of 2.21, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate is sourced from PubChem (CID 162258792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).