3-[(Z)-pent-2-enyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1-carboxylic acid

C18H30O8 — CID 177405116

About 3-[(Z)-pent-2-enyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1-carboxylic acid

3-[(Z)-pent-2-enyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 177405116) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is 3-[(Z)-pent-2-enyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(Z)-pent-2-enyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1-carboxylic acid
• PubChem CID: 177405116
• Molecular Formula: C18H30O8
• Molecular Weight: 374.43 g/mol
• Exact Mass: 374.19
• IUPAC Name: 3-[(Z)-pent-2-enyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1-carboxylic acid
• SMILES: CC/C=C\CC1CCCC(C(=O)O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C18H30O8/c1-2-3-4-6-10-7-5-8-11(17(23)24)16(10)26-18-15(22)14(21)13(20)12(9-19)25-18/h3-4,10-16,18-22H,2,5-9H2,1H3,(H,23,24)/b4-3-/t10?,11?,12-,13-,14+,15-,16?,18+/m1/s1
• InChIKey: NTLXIFWBIRRFOW-MWTYOFQNSA-N
• XLogP: 0.03
• TPSA: 136.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.43
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-pent-2-enyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1-carboxylic acid?

The IUPAC name of 3-[(Z)-pent-2-enyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1-carboxylic acid (CID 177405116) is 3-[(Z)-pent-2-enyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1-carboxylic acid.

What is the SMILES notation for 3-[(Z)-pent-2-enyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1-carboxylic acid?

The canonical SMILES for 3-[(Z)-pent-2-enyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1-carboxylic acid is CC/C=C\CC1CCCC(C(=O)O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 3-[(Z)-pent-2-enyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1-carboxylic acid?

The InChIKey is NTLXIFWBIRRFOW-MWTYOFQNSA-N. The full InChI is InChI=1S/C18H30O8/c1-2-3-4-6-10-7-5-8-11(17(23)24)16(10)26-18-15(22)14(21)13(20)12(9-19)25-18/h3-4,10-16,18-22H,2,5-9H2,1H3,(H,23,24)/b4-3-/t10?,11?,12-,13-,14+,15-,16?,18+/m1/s1.

What are the key properties of 3-[(Z)-pent-2-enyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1-carboxylic acid?

3-[(Z)-pent-2-enyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 374.43 g/mol, XLogP of 0.03, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-pent-2-enyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 177405116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).