methyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C36H45NO9 — CID 134930790

IUPACmethyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CC1O[C@H](COCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H45NO9/c1-36(2,3)46-35(40)37-28(34(39)41-4)20-29-31(38)33(44-23-27-18-12-7-13-19-27)32(43-22-26-16-10-6-11-17-26)30(45-29)24-42-21-25-14-8-5-9-15-25/h5-19,28-33,38H,20-24H2,1-4H3,(H,37,40)/t28?,29?,30-,31+,32?,33-/m1/s1
InChIKeyHGXKAGBTELQVDS-XABLOCTCSA-N
MW635.75 g/mol
LogP4.96
Rot. Bonds14

About methyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 134930790) has the molecular formula C36H45NO9 and a molecular weight of 635.75 g/mol. Its IUPAC name is methyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID134930790
Molecular FormulaC36H45NO9
Molecular Weight635.75 g/mol
Exact Mass635.31
IUPAC Namemethyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CC1O[C@H](COCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H45NO9/c1-36(2,3)46-35(40)37-28(34(39)41-4)20-29-31(38)33(44-23-27-18-12-7-13-19-27)32(43-22-26-16-10-6-11-17-26)30(45-29)24-42-21-25-14-8-5-9-15-25/h5-19,28-33,38H,20-24H2,1-4H3,(H,37,40)/t28?,29?,30-,31+,32?,33-/m1/s1
InChIKeyHGXKAGBTELQVDS-XABLOCTCSA-N
XLogP4.96
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.75
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 134930790) is methyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CC1O[C@H](COCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is HGXKAGBTELQVDS-XABLOCTCSA-N. The full InChI is InChI=1S/C36H45NO9/c1-36(2,3)46-35(40)37-28(34(39)41-4)20-29-31(38)33(44-23-27-18-12-7-13-19-27)32(43-22-26-16-10-6-11-17-26)30(45-29)24-42-21-25-14-8-5-9-15-25/h5-19,28-33,38H,20-24H2,1-4H3,(H,37,40)/t28?,29?,30-,31+,32?,33-/m1/s1.
What are the key properties of methyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 635.75 g/mol, XLogP of 4.96, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 134930790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).