methyl (2R,3R,4S)-3,4-diacetyloxy-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C20H26O13 — CID 11798720

IUPACmethyl (2R,3R,4S)-3,4-diacetyloxy-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C20H26O13/c1-9(21)28-8-16(30-11(3)23)18(32-13(5)25)19-17(31-12(4)24)14(29-10(2)22)7-15(33-19)20(26)27-6/h7,14,16-19H,8H2,1-6H3/t14-,16+,17+,18+,19+/m0/s1
InChIKeyPSLDDVLWELZUJX-AIHBUXEESA-N
MW474.42 g/mol
LogP-0.27
Rot. Bonds9

About methyl (2R,3R,4S)-3,4-diacetyloxy-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3,4-diacetyloxy-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 11798720) has the molecular formula C20H26O13 and a molecular weight of 474.42 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3,4-diacetyloxy-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-3,4-diacetyloxy-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID11798720
Molecular FormulaC20H26O13
Molecular Weight474.42 g/mol
Exact Mass474.14
IUPAC Namemethyl (2R,3R,4S)-3,4-diacetyloxy-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C20H26O13/c1-9(21)28-8-16(30-11(3)23)18(32-13(5)25)19-17(31-12(4)24)14(29-10(2)22)7-15(33-19)20(26)27-6/h7,14,16-19H,8H2,1-6H3/t14-,16+,17+,18+,19+/m0/s1
InChIKeyPSLDDVLWELZUJX-AIHBUXEESA-N
XLogP-0.27
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3,4-diacetyloxy-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-3,4-diacetyloxy-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 11798720) is methyl (2R,3R,4S)-3,4-diacetyloxy-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-3,4-diacetyloxy-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-3,4-diacetyloxy-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,3R,4S)-3,4-diacetyloxy-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is PSLDDVLWELZUJX-AIHBUXEESA-N. The full InChI is InChI=1S/C20H26O13/c1-9(21)28-8-16(30-11(3)23)18(32-13(5)25)19-17(31-12(4)24)14(29-10(2)22)7-15(33-19)20(26)27-6/h7,14,16-19H,8H2,1-6H3/t14-,16+,17+,18+,19+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-3,4-diacetyloxy-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-3,4-diacetyloxy-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 474.42 g/mol, XLogP of -0.27, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-3,4-diacetyloxy-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 11798720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).