(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane

C40H74O7 — CID 68654313

About (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane

(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane (PubChem CID 68654313) has the molecular formula C40H74O7 and a molecular weight of 667.02 g/mol. Its IUPAC name is (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane.

Molecular Properties

• Compound Name: (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane
• PubChem CID: 68654313
• Molecular Formula: C40H74O7
• Molecular Weight: 667.02 g/mol
• Exact Mass: 666.54
• IUPAC Name: (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane
• SMILES: CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCCC.CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
• InChI: InChI=1S/C20H34O6.C20H40O/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24;1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24);19-20H,3-18H2,1-2H3/b7-4-,13-12+;/t15-,16-,17-,18+,20?;19-,20+/m00/s1
• InChIKey: MISRNLVKGWDGIH-AGHYPFBJSA-N
• XLogP: 9.66
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.02
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane?

The IUPAC name of (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane (CID 68654313) is (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane.

What is the SMILES notation for (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane?

The canonical SMILES for (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane is CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCCC.CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.

What is the InChIKey of (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane?

The InChIKey is MISRNLVKGWDGIH-AGHYPFBJSA-N. The full InChI is InChI=1S/C20H34O6.C20H40O/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24;1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24);19-20H,3-18H2,1-2H3/b7-4-,13-12+;/t15-,16-,17-,18+,20?;19-,20+/m00/s1.

What are the key properties of (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane?

(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane has a molecular weight of 667.02 g/mol, XLogP of 9.66, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane is sourced from PubChem (CID 68654313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).