methyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate

C20H24O10 — CID 11189432

IUPACmethyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24O10/c1-11(21)27-16-15(26-10-14-8-6-5-7-9-14)18(28-12(2)22)20(29-13(3)23)30-17(16)19(24)25-4/h5-9,15-18,20H,10H2,1-4H3/t15-,16-,17-,18+,20?/m0/s1
InChIKeyVABBQXYOQPFBJO-YLQJXANPSA-N
MW424.40 g/mol
LogP0.90
Rot. Bonds7

About methyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate

methyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 11189432) has the molecular formula C20H24O10 and a molecular weight of 424.40 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate
PubChem CID11189432
Molecular FormulaC20H24O10
Molecular Weight424.40 g/mol
Exact Mass424.14
IUPAC Namemethyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24O10/c1-11(21)27-16-15(26-10-14-8-6-5-7-9-14)18(28-12(2)22)20(29-13(3)23)30-17(16)19(24)25-4/h5-9,15-18,20H,10H2,1-4H3/t15-,16-,17-,18+,20?/m0/s1
InChIKeyVABBQXYOQPFBJO-YLQJXANPSA-N
XLogP0.90
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate with MolForge

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(+)-(R)-2-Benzyloxy-1-[(2R,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
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(-)-(S)-2-Benzyloxy-1-[(2S,3S)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate (CID 11189432) is methyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate is COC(=O)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is VABBQXYOQPFBJO-YLQJXANPSA-N. The full InChI is InChI=1S/C20H24O10/c1-11(21)27-16-15(26-10-14-8-6-5-7-9-14)18(28-12(2)22)20(29-13(3)23)30-17(16)19(24)25-4/h5-9,15-18,20H,10H2,1-4H3/t15-,16-,17-,18+,20?/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 424.40 g/mol, XLogP of 0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 11189432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).