(2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile

C40H41NO5 — CID 10394032

IUPAC(2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile
SMILESN#C/C=C\C=C/C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C40H41NO5/c41-26-16-2-1-15-25-36-38(43-28-33-19-9-4-10-20-33)40(45-30-35-23-13-6-14-24-35)39(44-29-34-21-11-5-12-22-34)37(46-36)31-42-27-32-17-7-3-8-18-32/h1-24,36-40H,25,27-31H2/b15-1-,16-2-/t36-,37-,38+,39-,40-/m1/s1
InChIKeyLTWFVHBHRZJLKC-KSMPPLBHSA-N
MW615.77 g/mol
LogP7.75
Rot. Bonds16

About (2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile

(2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile (PubChem CID 10394032) has the molecular formula C40H41NO5 and a molecular weight of 615.77 g/mol. Its IUPAC name is (2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile
PubChem CID10394032
Molecular FormulaC40H41NO5
Molecular Weight615.77 g/mol
Exact Mass615.30
IUPAC Name(2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile
SMILESN#C/C=C\C=C/C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C40H41NO5/c41-26-16-2-1-15-25-36-38(43-28-33-19-9-4-10-20-33)40(45-30-35-23-13-6-14-24-35)39(44-29-34-21-11-5-12-22-34)37(46-36)31-42-27-32-17-7-3-8-18-32/h1-24,36-40H,25,27-31H2/b15-1-,16-2-/t36-,37-,38+,39-,40-/m1/s1
InChIKeyLTWFVHBHRZJLKC-KSMPPLBHSA-N
XLogP7.75
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile
CID 11478821
(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
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile?
The IUPAC name of (2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile (CID 10394032) is (2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile is N#C/C=C\C=C/C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile?
The InChIKey is LTWFVHBHRZJLKC-KSMPPLBHSA-N. The full InChI is InChI=1S/C40H41NO5/c41-26-16-2-1-15-25-36-38(43-28-33-19-9-4-10-20-33)40(45-30-35-23-13-6-14-24-35)39(44-29-34-21-11-5-12-22-34)37(46-36)31-42-27-32-17-7-3-8-18-32/h1-24,36-40H,25,27-31H2/b15-1-,16-2-/t36-,37-,38+,39-,40-/m1/s1.
What are the key properties of (2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile?
(2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile has a molecular weight of 615.77 g/mol, XLogP of 7.75, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexa-2,4-dienenitrile is sourced from PubChem (CID 10394032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).