methyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate

C23H26O6 — CID 10572937

IUPACmethyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](C=O)O1
InChIInChI=1S/C23H26O6/c1-26-22(25)13-19-12-20(27-15-17-8-4-2-5-9-17)23(21(14-24)29-19)28-16-18-10-6-3-7-11-18/h2-11,14,19-21,23H,12-13,15-16H2,1H3/t19-,20-,21-,23+/m0/s1
InChIKeyVQUSSGHTJVUHIS-VVSUKSJXSA-N
MW398.45 g/mol
LogP3.08
Rot. Bonds9

About methyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate

methyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate (PubChem CID 10572937) has the molecular formula C23H26O6 and a molecular weight of 398.45 g/mol. Its IUPAC name is methyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate
PubChem CID10572937
Molecular FormulaC23H26O6
Molecular Weight398.45 g/mol
Exact Mass398.17
IUPAC Namemethyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](C=O)O1
InChIInChI=1S/C23H26O6/c1-26-22(25)13-19-12-20(27-15-17-8-4-2-5-9-17)23(21(14-24)29-19)28-16-18-10-6-3-7-11-18/h2-11,14,19-21,23H,12-13,15-16H2,1H3/t19-,20-,21-,23+/m0/s1
InChIKeyVQUSSGHTJVUHIS-VVSUKSJXSA-N
XLogP3.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate with MolForge

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Related Compounds

(2R,3S,3aS,6aR)-2-benzyl-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 72191682
8,9-Bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162664103
Ethyl 3,3-diphenyloxirane-2-carboxylate
CID 226164
(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
(3R,4R,5R)-3,4-bis(benzyloxy)-5-((benzyloxy)methyl)dihydrofuran-2(3H)-one
CID 11004289
Dimethyl 3,5-diphenyltetrahydro-2,4-furandicarboxylate
CID 11836756
Acetic acid (2R,3R,4R,5R,6R)-3-acetoxy-5,6-diethoxy-8-oxo-2-phenyl-oxocan-4-yl ester
CID 10454124
(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one
CID 10624274
(2S,4S,5R,6R)-2-ethyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440825
benzyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate
CID 127049142
methyl 2-[(2R,4S,5S,6R)-4,5-dihydroxy-6-phenyloxan-2-yl]acetate
CID 16079978
Benzyl 2,3,4-tri-O-benzyl-D-glucopyranosyluronate
CID 87960890

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate (CID 10572937) is methyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate is COC(=O)C[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](C=O)O1.
What is the InChIKey of methyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate?
The InChIKey is VQUSSGHTJVUHIS-VVSUKSJXSA-N. The full InChI is InChI=1S/C23H26O6/c1-26-22(25)13-19-12-20(27-15-17-8-4-2-5-9-17)23(21(14-24)29-19)28-16-18-10-6-3-7-11-18/h2-11,14,19-21,23H,12-13,15-16H2,1H3/t19-,20-,21-,23+/m0/s1.
What are the key properties of methyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate?
methyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate has a molecular weight of 398.45 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate is sourced from PubChem (CID 10572937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).