1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate

C28H32O12 — CID 146276585

IUPAC1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate
SMILESC#C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccccc2)(C(=O)O/C=C\C)C(=O)OCC)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H32O12/c1-7-15-35-26(33)28(25(32)34-9-3,16-21-13-11-10-12-14-21)36-17-22-27(8-2,40-20(6)31)23(37-18(4)29)24(39-22)38-19(5)30/h2,7,10-15,22-24H,9,16-17H2,1,3-6H3/b15-7-/t22-,23+,24?,27-,28?/m1/s1
InChIKeyFIYQIJMYLQYBND-ISYAUFMXSA-N
MW560.55 g/mol
LogP1.78
Rot. Bonds12

About 1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate

1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate (PubChem CID 146276585) has the molecular formula C28H32O12 and a molecular weight of 560.55 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate
PubChem CID146276585
Molecular FormulaC28H32O12
Molecular Weight560.55 g/mol
Exact Mass560.19
IUPAC Name1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate
SMILESC#C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccccc2)(C(=O)O/C=C\C)C(=O)OCC)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H32O12/c1-7-15-35-26(33)28(25(32)34-9-3,16-21-13-11-10-12-14-21)36-17-22-27(8-2,40-20(6)31)23(37-18(4)29)24(39-22)38-19(5)30/h2,7,10-15,22-24H,9,16-17H2,1,3-6H3/b15-7-/t22-,23+,24?,27-,28?/m1/s1
InChIKeyFIYQIJMYLQYBND-ISYAUFMXSA-N
XLogP1.78
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate?
The IUPAC name of 1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate (CID 146276585) is 1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate is C#C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccccc2)(C(=O)O/C=C\C)C(=O)OCC)OC(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate?
The InChIKey is FIYQIJMYLQYBND-ISYAUFMXSA-N. The full InChI is InChI=1S/C28H32O12/c1-7-15-35-26(33)28(25(32)34-9-3,16-21-13-11-10-12-14-21)36-17-22-27(8-2,40-20(6)31)23(37-18(4)29)24(39-22)38-19(5)30/h2,7,10-15,22-24H,9,16-17H2,1,3-6H3/b15-7-/t22-,23+,24?,27-,28?/m1/s1.
What are the key properties of 1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate?
1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate has a molecular weight of 560.55 g/mol, XLogP of 1.78, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate is sourced from PubChem (CID 146276585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).