[(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate

C37H33NO8 — CID 100981937

IUPAC[(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate
SMILESC=C1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H33NO8/c1-25-32(46-37(41)38-35(39)29-19-11-12-20-30(29)36(38)40)34(44-23-28-17-9-4-10-18-28)33(43-22-27-15-7-3-8-16-27)31(45-25)24-42-21-26-13-5-2-6-14-26/h2-20,31-34H,1,21-24H2/t31-,32+,33+,34-/m1/s1
InChIKeyWQMJACQSCGYQFF-ALMGMPQLSA-N
MW619.67 g/mol
LogP6.09
Rot. Bonds11

About [(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate

[(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate (PubChem CID 100981937) has the molecular formula C37H33NO8 and a molecular weight of 619.67 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate
PubChem CID100981937
Molecular FormulaC37H33NO8
Molecular Weight619.67 g/mol
Exact Mass619.22
IUPAC Name[(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate
SMILESC=C1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H33NO8/c1-25-32(46-37(41)38-35(39)29-19-11-12-20-30(29)36(38)40)34(44-23-28-17-9-4-10-18-28)33(43-22-27-15-7-3-8-16-27)31(45-25)24-42-21-26-13-5-2-6-14-26/h2-20,31-34H,1,21-24H2/t31-,32+,33+,34-/m1/s1
InChIKeyWQMJACQSCGYQFF-ALMGMPQLSA-N
XLogP6.09
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.67
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
[(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 134883078
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate
CID 101238772
(2R,3S,4R)-6-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 53391581
2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid
CID 102284389
2-[(2R,3R,4R,5S,6R)-5-hydroxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11353700
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 77175213
benzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate
CID 10985016
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate?
The IUPAC name of [(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate (CID 100981937) is [(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate.
What is the SMILES notation for [(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate?
The canonical SMILES for [(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate is C=C1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate?
The InChIKey is WQMJACQSCGYQFF-ALMGMPQLSA-N. The full InChI is InChI=1S/C37H33NO8/c1-25-32(46-37(41)38-35(39)29-19-11-12-20-30(29)36(38)40)34(44-23-28-17-9-4-10-18-28)33(43-22-27-15-7-3-8-16-27)31(45-25)24-42-21-26-13-5-2-6-14-26/h2-20,31-34H,1,21-24H2/t31-,32+,33+,34-/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate?
[(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate has a molecular weight of 619.67 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate is sourced from PubChem (CID 100981937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).