diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate

C27H36O12 — CID 146276547

IUPACdiethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@]1(CC)OC(C)=O)C(=O)OCC
InChIInChI=1S/C27H36O12/c1-7-26(39-19(6)30)21(38-23(37-18(5)29)22(26)36-17(4)28)16-35-27(24(31)33-8-2,25(32)34-9-3)15-20-13-11-10-12-14-20/h10-14,21-23H,7-9,15-16H2,1-6H3/t21-,22+,23?,26-/m1/s1
InChIKeyHAZBYZZBXNBJSK-SLJHHMTISA-N
MW552.57 g/mol
LogP2.04
Rot. Bonds13

About diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate

diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate (PubChem CID 146276547) has the molecular formula C27H36O12 and a molecular weight of 552.57 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate
PubChem CID146276547
Molecular FormulaC27H36O12
Molecular Weight552.57 g/mol
Exact Mass552.22
IUPAC Namediethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@]1(CC)OC(C)=O)C(=O)OCC
InChIInChI=1S/C27H36O12/c1-7-26(39-19(6)30)21(38-23(37-18(5)29)22(26)36-17(4)28)16-35-27(24(31)33-8-2,25(32)34-9-3)15-20-13-11-10-12-14-20/h10-14,21-23H,7-9,15-16H2,1-6H3/t21-,22+,23?,26-/m1/s1
InChIKeyHAZBYZZBXNBJSK-SLJHHMTISA-N
XLogP2.04
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate?
The IUPAC name of diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate (CID 146276547) is diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate is CCOC(=O)C(Cc1ccccc1)(OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@]1(CC)OC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate?
The InChIKey is HAZBYZZBXNBJSK-SLJHHMTISA-N. The full InChI is InChI=1S/C27H36O12/c1-7-26(39-19(6)30)21(38-23(37-18(5)29)22(26)36-17(4)28)16-35-27(24(31)33-8-2,25(32)34-9-3)15-20-13-11-10-12-14-20/h10-14,21-23H,7-9,15-16H2,1-6H3/t21-,22+,23?,26-/m1/s1.
What are the key properties of diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate?
diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate has a molecular weight of 552.57 g/mol, XLogP of 2.04, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate is sourced from PubChem (CID 146276547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).