(2E)-2-[(4S,5S,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile

C14H19NO8 — CID 124932700

About (2E)-2-[(4S,5S,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile

(2E)-2-[(4S,5S,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile (PubChem CID 124932700) has the molecular formula C14H19NO8 and a molecular weight of 329.31 g/mol. Its IUPAC name is (2E)-2-[(4S,5S,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[(4S,5S,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile
• PubChem CID: 124932700
• Molecular Formula: C14H19NO8
• Molecular Weight: 329.31 g/mol
• Exact Mass: 329.11
• IUPAC Name: (2E)-2-[(4S,5S,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile
• SMILES: N#C/C=C1\C=C[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3+/t7-,8-,9-,10-,11+,12-,13-,14+/m0/s1
• InChIKey: WIIDBJNWXCWLKF-CZUJDBBFSA-N
• XLogP: -3.09
• TPSA: 163.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	329.31
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4S,5S,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile?

The IUPAC name of (2E)-2-[(4S,5S,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile (CID 124932700) is (2E)-2-[(4S,5S,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile.

What is the SMILES notation for (2E)-2-[(4S,5S,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile?

The canonical SMILES for (2E)-2-[(4S,5S,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile is N#C/C=C1\C=C[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2E)-2-[(4S,5S,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile?

The InChIKey is WIIDBJNWXCWLKF-CZUJDBBFSA-N. The full InChI is InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3+/t7-,8-,9-,10-,11+,12-,13-,14+/m0/s1.

What are the key properties of (2E)-2-[(4S,5S,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile?

(2E)-2-[(4S,5S,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile has a molecular weight of 329.31 g/mol, XLogP of -3.09, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(4S,5S,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile is sourced from PubChem (CID 124932700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).