ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate

C34H40O7 — CID 11478530

IUPACethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C34H40O7/c1-4-36-31(35)21-20-29(37-22-26-14-8-5-9-15-26)32(38-23-27-16-10-6-11-17-27)33(30-25-40-34(2,3)41-30)39-24-28-18-12-7-13-19-28/h5-21,29-30,32-33H,4,22-25H2,1-3H3/b21-20+/t29-,30+,32+,33+/m0/s1
InChIKeyBERCWNMUDUUTRT-XXMNOADCSA-N
MW560.69 g/mol
LogP6.01
Rot. Bonds15

About ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate

ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate (PubChem CID 11478530) has the molecular formula C34H40O7 and a molecular weight of 560.69 g/mol. Its IUPAC name is ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate
PubChem CID11478530
Molecular FormulaC34H40O7
Molecular Weight560.69 g/mol
Exact Mass560.28
IUPAC Nameethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C34H40O7/c1-4-36-31(35)21-20-29(37-22-26-14-8-5-9-15-26)32(38-23-27-16-10-6-11-17-27)33(30-25-40-34(2,3)41-30)39-24-28-18-12-7-13-19-28/h5-21,29-30,32-33H,4,22-25H2,1-3H3/b21-20+/t29-,30+,32+,33+/m0/s1
InChIKeyBERCWNMUDUUTRT-XXMNOADCSA-N
XLogP6.01
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate?
The IUPAC name of ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate (CID 11478530) is ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate.
What is the SMILES notation for ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate?
The canonical SMILES for ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate is CCOC(=O)/C=C/[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate?
The InChIKey is BERCWNMUDUUTRT-XXMNOADCSA-N. The full InChI is InChI=1S/C34H40O7/c1-4-36-31(35)21-20-29(37-22-26-14-8-5-9-15-26)32(38-23-27-16-10-6-11-17-27)33(30-25-40-34(2,3)41-30)39-24-28-18-12-7-13-19-28/h5-21,29-30,32-33H,4,22-25H2,1-3H3/b21-20+/t29-,30+,32+,33+/m0/s1.
What are the key properties of ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate?
ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate has a molecular weight of 560.69 g/mol, XLogP of 6.01, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate is sourced from PubChem (CID 11478530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).