methyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate

C40H44O8 — CID 134864834

IUPACmethyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate
SMILESC=CCC(C(=O)OC)[C@]1(O)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C40H44O8/c1-3-16-34(39(41)43-2)40(42)38(47-28-33-23-14-7-15-24-33)37(46-27-32-21-12-6-13-22-32)36(45-26-31-19-10-5-11-20-31)35(48-40)29-44-25-30-17-8-4-9-18-30/h3-15,17-24,34-38,42H,1,16,25-29H2,2H3/t34?,35?,36-,37?,38?,40+/m1/s1
InChIKeyHTCKAPXFFPNERV-ZMAKTAJVSA-N
MW652.78 g/mol
LogP6.41
Rot. Bonds17

About methyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate

methyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate (PubChem CID 134864834) has the molecular formula C40H44O8 and a molecular weight of 652.78 g/mol. Its IUPAC name is methyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate
PubChem CID134864834
Molecular FormulaC40H44O8
Molecular Weight652.78 g/mol
Exact Mass652.30
IUPAC Namemethyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate
SMILESC=CCC(C(=O)OC)[C@]1(O)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C40H44O8/c1-3-16-34(39(41)43-2)40(42)38(47-28-33-23-14-7-15-24-33)37(46-27-32-21-12-6-13-22-32)36(45-26-31-19-10-5-11-20-31)35(48-40)29-44-25-30-17-8-4-9-18-30/h3-15,17-24,34-38,42H,1,16,25-29H2,2H3/t34?,35?,36-,37?,38?,40+/m1/s1
InChIKeyHTCKAPXFFPNERV-ZMAKTAJVSA-N
XLogP6.41
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate?
The IUPAC name of methyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate (CID 134864834) is methyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate.
What is the SMILES notation for methyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate?
The canonical SMILES for methyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate is C=CCC(C(=O)OC)[C@]1(O)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of methyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate?
The InChIKey is HTCKAPXFFPNERV-ZMAKTAJVSA-N. The full InChI is InChI=1S/C40H44O8/c1-3-16-34(39(41)43-2)40(42)38(47-28-33-23-14-7-15-24-33)37(46-27-32-21-12-6-13-22-32)36(45-26-31-19-10-5-11-20-31)35(48-40)29-44-25-30-17-8-4-9-18-30/h3-15,17-24,34-38,42H,1,16,25-29H2,2H3/t34?,35?,36-,37?,38?,40+/m1/s1.
What are the key properties of methyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate?
methyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate has a molecular weight of 652.78 g/mol, XLogP of 6.41, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate is sourced from PubChem (CID 134864834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).