(E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile

C38H37NO5 — CID 11478821

IUPAC(E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile
SMILESN#C/C=C/C=C1\O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H37NO5/c39-24-14-13-23-34-36(41-26-31-17-7-2-8-18-31)38(43-28-33-21-11-4-12-22-33)37(42-27-32-19-9-3-10-20-32)35(44-34)29-40-25-30-15-5-1-6-16-30/h1-23,35-38H,25-29H2/b14-13+,34-23-/t35-,36+,37-,38-/m1/s1
InChIKeyJPJPCCLGKQWQLV-ZFHLJHQGSA-N
MW587.72 g/mol
LogP7.32
Rot. Bonds14

About (E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile

(E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile (PubChem CID 11478821) has the molecular formula C38H37NO5 and a molecular weight of 587.72 g/mol. Its IUPAC name is (E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile.

Molecular Properties

Compound Name(E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile
PubChem CID11478821
Molecular FormulaC38H37NO5
Molecular Weight587.72 g/mol
Exact Mass587.27
IUPAC Name(E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile
SMILESN#C/C=C/C=C1\O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H37NO5/c39-24-14-13-23-34-36(41-26-31-17-7-2-8-18-31)38(43-28-33-21-11-4-12-22-33)37(42-27-32-19-9-3-10-20-32)35(44-34)29-40-25-30-15-5-1-6-16-30/h1-23,35-38H,25-29H2/b14-13+,34-23-/t35-,36+,37-,38-/m1/s1
InChIKeyJPJPCCLGKQWQLV-ZFHLJHQGSA-N
XLogP7.32
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane
CID 102072085
(2R,3R,4S,5R,6Z)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylidene]oxane
CID 11115780
(2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile
CID 10394032
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile
CID 132555832
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
[(2R,3R,4R,5S,6Z)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethylidene)oxan-2-yl]methanamine
CID 163810203
(2R,3S,4R)-6-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 53391581
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile?
The IUPAC name of (E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile (CID 11478821) is (E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile.
What is the SMILES notation for (E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile?
The canonical SMILES for (E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile is N#C/C=C/C=C1\O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile?
The InChIKey is JPJPCCLGKQWQLV-ZFHLJHQGSA-N. The full InChI is InChI=1S/C38H37NO5/c39-24-14-13-23-34-36(41-26-31-17-7-2-8-18-31)38(43-28-33-21-11-4-12-22-33)37(42-27-32-19-9-3-10-20-32)35(44-34)29-40-25-30-15-5-1-6-16-30/h1-23,35-38H,25-29H2/b14-13+,34-23-/t35-,36+,37-,38-/m1/s1.
What are the key properties of (E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile?
(E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile has a molecular weight of 587.72 g/mol, XLogP of 7.32, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile is sourced from PubChem (CID 11478821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).