methyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate

C40H42O8 — CID 134864833

IUPACmethyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
SMILESC=CC[C@]1(C(=O)C(=O)OC)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C40H42O8/c1-3-24-40(37(41)39(42)43-2)38(47-28-33-22-14-7-15-23-33)36(46-27-32-20-12-6-13-21-32)35(45-26-31-18-10-5-11-19-31)34(48-40)29-44-25-30-16-8-4-9-17-30/h3-23,34-36,38H,1,24-29H2,2H3/t34?,35-,36?,38?,40-/m1/s1
InChIKeyWFZWWHHAFXOOHV-NDJQLMLESA-N
MW650.77 g/mol
LogP6.42
Rot. Bonds17

About methyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate

methyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate (PubChem CID 134864833) has the molecular formula C40H42O8 and a molecular weight of 650.77 g/mol. Its IUPAC name is methyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
PubChem CID134864833
Molecular FormulaC40H42O8
Molecular Weight650.77 g/mol
Exact Mass650.29
IUPAC Namemethyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
SMILESC=CC[C@]1(C(=O)C(=O)OC)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C40H42O8/c1-3-24-40(37(41)39(42)43-2)38(47-28-33-22-14-7-15-23-33)36(46-27-32-20-12-6-13-21-32)35(45-26-31-18-10-5-11-19-31)34(48-40)29-44-25-30-16-8-4-9-17-30/h3-23,34-36,38H,1,24-29H2,2H3/t34?,35-,36?,38?,40-/m1/s1
InChIKeyWFZWWHHAFXOOHV-NDJQLMLESA-N
XLogP6.42
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate with MolForge

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Related Compounds

(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
Dimethyl 3,5-diphenyltetrahydro-2,4-furandicarboxylate
CID 11836756
(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
(2S,3R,4R,5S,6S)-3,4,5-tris(benzoyloxy)-6-(1,4-dioxo-1,4-dihydronaphthalen-2-yl)-tetrahydro-2H-pyran-2-carboxylic acid
CID 44562714
Benzyl 2,3,4-tri-O-benzyl-D-glucopyranosyluronate
CID 87960890
[(2S,3S,4S,5R,6R)-2-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44414084
[(2R,3S,4S,5R,6R)-2-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44414087
(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propyloxan-3-one
CID 44440827
(2R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propyloxan-3-one
CID 44440828
(2S,4S,5R,6R)-2-(2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440829
(2S,4S,5R,6R)-2-pentyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440832

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate?
The IUPAC name of methyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate (CID 134864833) is methyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate is C=CC[C@]1(C(=O)C(=O)OC)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of methyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate?
The InChIKey is WFZWWHHAFXOOHV-NDJQLMLESA-N. The full InChI is InChI=1S/C40H42O8/c1-3-24-40(37(41)39(42)43-2)38(47-28-33-22-14-7-15-23-33)36(46-27-32-20-12-6-13-21-32)35(45-26-31-18-10-5-11-19-31)34(48-40)29-44-25-30-16-8-4-9-17-30/h3-23,34-36,38H,1,24-29H2,2H3/t34?,35-,36?,38?,40-/m1/s1.
What are the key properties of methyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate?
methyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate has a molecular weight of 650.77 g/mol, XLogP of 6.42, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate is sourced from PubChem (CID 134864833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).