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

C27H34O12 — CID 146276564

IUPACdiethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethenyloxolan-2-yl]methoxy]propanedioate
SMILESC=C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccccc2)(C(=O)OCC)C(=O)OCC)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H34O12/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/h7,10-14,21-23H,1,8-9,15-16H2,2-6H3/t21-,22+,23?,26-/m1/s1
InChIKeyKMKVBJBCCDFCKE-SLJHHMTISA-N
MW550.56 g/mol
LogP1.82
Rot. Bonds13

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

diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethenyloxolan-2-yl]methoxy]propanedioate (PubChem CID 146276564) has the molecular formula C27H34O12 and a molecular weight of 550.56 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethenyloxolan-2-yl]methoxy]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethenyloxolan-2-yl]methoxy]propanedioate
PubChem CID146276564
Molecular FormulaC27H34O12
Molecular Weight550.56 g/mol
Exact Mass550.21
IUPAC Namediethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethenyloxolan-2-yl]methoxy]propanedioate
SMILESC=C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccccc2)(C(=O)OCC)C(=O)OCC)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H34O12/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/h7,10-14,21-23H,1,8-9,15-16H2,2-6H3/t21-,22+,23?,26-/m1/s1
InChIKeyKMKVBJBCCDFCKE-SLJHHMTISA-N
XLogP1.82
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 51.82
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'}, {'alert_name': 'isolated_alkene', '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-ethenyloxolan-2-yl]methoxy]propanedioate?
The IUPAC name of diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethenyloxolan-2-yl]methoxy]propanedioate (CID 146276564) is diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethenyloxolan-2-yl]methoxy]propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethenyloxolan-2-yl]methoxy]propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethenyloxolan-2-yl]methoxy]propanedioate is C=C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccccc2)(C(=O)OCC)C(=O)OCC)OC(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethenyloxolan-2-yl]methoxy]propanedioate?
The InChIKey is KMKVBJBCCDFCKE-SLJHHMTISA-N. The full InChI is InChI=1S/C27H34O12/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/h7,10-14,21-23H,1,8-9,15-16H2,2-6H3/t21-,22+,23?,26-/m1/s1.
What are the key properties of diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethenyloxolan-2-yl]methoxy]propanedioate?
diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethenyloxolan-2-yl]methoxy]propanedioate has a molecular weight of 550.56 g/mol, XLogP of 1.82, 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-ethenyloxolan-2-yl]methoxy]propanedioate is sourced from PubChem (CID 146276564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).