methyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate

C45H52O18 — CID 134999173

IUPACmethyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
SMILESCOC(=O)C1(OCC2OC(OC)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)CC2OC(=O)OC2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C45H52O18/c1-27(46)53-25-34(58-28(2)47)38(59-29(3)48)40-37-33(61-44(50)62-37)21-45(63-40,43(49)52-5)57-26-35-36(54-22-30-15-9-6-10-16-30)39(55-23-31-17-11-7-12-18-31)41(42(51-4)60-35)56-24-32-19-13-8-14-20-32/h6-20,33-42H,21-26H2,1-5H3/t33?,34-,35?,36?,37?,38-,39?,40?,41?,42?,45?/m1/s1
InChIKeyYDTFLIRDQWWECE-AUZJJUQESA-N
MW880.89 g/mol
LogP4.12
Rot. Bonds20

About methyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate

methyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate (PubChem CID 134999173) has the molecular formula C45H52O18 and a molecular weight of 880.89 g/mol. Its IUPAC name is methyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
PubChem CID134999173
Molecular FormulaC45H52O18
Molecular Weight880.89 g/mol
Exact Mass880.32
IUPAC Namemethyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
SMILESCOC(=O)C1(OCC2OC(OC)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)CC2OC(=O)OC2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C45H52O18/c1-27(46)53-25-34(58-28(2)47)38(59-29(3)48)40-37-33(61-44(50)62-37)21-45(63-40,43(49)52-5)57-26-35-36(54-22-30-15-9-6-10-16-30)39(55-23-31-17-11-7-12-18-31)41(42(51-4)60-35)56-24-32-19-13-8-14-20-32/h6-20,33-42H,21-26H2,1-5H3/t33?,34-,35?,36?,37?,38-,39?,40?,41?,42?,45?/m1/s1
InChIKeyYDTFLIRDQWWECE-AUZJJUQESA-N
XLogP4.12
TPSA205.34 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.89
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The IUPAC name of methyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate (CID 134999173) is methyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate.
What is the SMILES notation for methyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The canonical SMILES for methyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate is COC(=O)C1(OCC2OC(OC)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)CC2OC(=O)OC2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The InChIKey is YDTFLIRDQWWECE-AUZJJUQESA-N. The full InChI is InChI=1S/C45H52O18/c1-27(46)53-25-34(58-28(2)47)38(59-29(3)48)40-37-33(61-44(50)62-37)21-45(63-40,43(49)52-5)57-26-35-36(54-22-30-15-9-6-10-16-30)39(55-23-31-17-11-7-12-18-31)41(42(51-4)60-35)56-24-32-19-13-8-14-20-32/h6-20,33-42H,21-26H2,1-5H3/t33?,34-,35?,36?,37?,38-,39?,40?,41?,42?,45?/m1/s1.
What are the key properties of methyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
methyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate has a molecular weight of 880.89 g/mol, XLogP of 4.12, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate is sourced from PubChem (CID 134999173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).