methyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate

C32H36O5 — CID 10505552

IUPACmethyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate
SMILESC=C[C@H](CC(=O)OC)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](C=C)OCc1ccccc1
InChIInChI=1S/C32H36O5/c1-4-28(21-30(33)34-3)31(36-23-26-17-11-7-12-18-26)32(37-24-27-19-13-8-14-20-27)29(5-2)35-22-25-15-9-6-10-16-25/h4-20,28-29,31-32H,1-2,21-24H2,3H3/t28-,29+,31-,32-/m1/s1
InChIKeyJPZYZDLDCQRJEE-JARMDKEPSA-N
MW500.64 g/mol
LogP6.29
Rot. Bonds16

About methyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate

methyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate (PubChem CID 10505552) has the molecular formula C32H36O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is methyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate.

Molecular Properties

Compound Namemethyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate
PubChem CID10505552
Molecular FormulaC32H36O5
Molecular Weight500.64 g/mol
Exact Mass500.26
IUPAC Namemethyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate
SMILESC=C[C@H](CC(=O)OC)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](C=C)OCc1ccccc1
InChIInChI=1S/C32H36O5/c1-4-28(21-30(33)34-3)31(36-23-26-17-11-7-12-18-26)32(37-24-27-19-13-8-14-20-27)29(5-2)35-22-25-15-9-6-10-16-25/h4-20,28-29,31-32H,1-2,21-24H2,3H3/t28-,29+,31-,32-/m1/s1
InChIKeyJPZYZDLDCQRJEE-JARMDKEPSA-N
XLogP6.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate?
The IUPAC name of methyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate (CID 10505552) is methyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate.
What is the SMILES notation for methyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate?
The canonical SMILES for methyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate is C=C[C@H](CC(=O)OC)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](C=C)OCc1ccccc1.
What is the InChIKey of methyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate?
The InChIKey is JPZYZDLDCQRJEE-JARMDKEPSA-N. The full InChI is InChI=1S/C32H36O5/c1-4-28(21-30(33)34-3)31(36-23-26-17-11-7-12-18-26)32(37-24-27-19-13-8-14-20-27)29(5-2)35-22-25-15-9-6-10-16-25/h4-20,28-29,31-32H,1-2,21-24H2,3H3/t28-,29+,31-,32-/m1/s1.
What are the key properties of methyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate?
methyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate has a molecular weight of 500.64 g/mol, XLogP of 6.29, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate is sourced from PubChem (CID 10505552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).