(9R,10S,11S,12R)-9,12-bis(dec-1-en-4-yl)-7,14-bis(prop-2-enyl)icosane-8,9,10,11,12,13-hexol

C46H86O6 — CID 18637519

About (9R,10S,11S,12R)-9,12-bis(dec-1-en-4-yl)-7,14-bis(prop-2-enyl)icosane-8,9,10,11,12,13-hexol

(9R,10S,11S,12R)-9,12-bis(dec-1-en-4-yl)-7,14-bis(prop-2-enyl)icosane-8,9,10,11,12,13-hexol (PubChem CID 18637519) has the molecular formula C46H86O6 and a molecular weight of 735.19 g/mol. Its IUPAC name is (9R,10S,11S,12R)-9,12-bis(dec-1-en-4-yl)-7,14-bis(prop-2-enyl)icosane-8,9,10,11,12,13-hexol.

Molecular Properties

• Compound Name: (9R,10S,11S,12R)-9,12-bis(dec-1-en-4-yl)-7,14-bis(prop-2-enyl)icosane-8,9,10,11,12,13-hexol
• PubChem CID: 18637519
• Molecular Formula: C46H86O6
• Molecular Weight: 735.19 g/mol
• Exact Mass: 734.64
• IUPAC Name: (9R,10S,11S,12R)-9,12-bis(dec-1-en-4-yl)-7,14-bis(prop-2-enyl)icosane-8,9,10,11,12,13-hexol
• SMILES: C=CCC(CCCCCC)C(O)[C@](O)(C(CC=C)CCCCCC)[C@@H](O)[C@H](O)[C@@](O)(C(CC=C)CCCCCC)C(O)C(CC=C)CCCCCC
• InChI: InChI=1S/C46H86O6/c1-9-17-21-25-33-37(29-13-5)41(47)45(51,39(31-15-7)35-27-23-19-11-3)43(49)44(50)46(52,40(32-16-8)36-28-24-20-12-4)42(48)38(30-14-6)34-26-22-18-10-2/h13-16,37-44,47-52H,5-12,17-36H2,1-4H3/t37?,38?,39?,40?,41?,42?,43-,44-,45+,46+/m0/s1
• InChIKey: JIBOMJBTDJTRNM-CGVJCVOISA-N
• XLogP: 10.54
• TPSA: 121.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.19
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	6
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 (9R,10S,11S,12R)-9,12-bis(dec-1-en-4-yl)-7,14-bis(prop-2-enyl)icosane-8,9,10,11,12,13-hexol?

The IUPAC name of (9R,10S,11S,12R)-9,12-bis(dec-1-en-4-yl)-7,14-bis(prop-2-enyl)icosane-8,9,10,11,12,13-hexol (CID 18637519) is (9R,10S,11S,12R)-9,12-bis(dec-1-en-4-yl)-7,14-bis(prop-2-enyl)icosane-8,9,10,11,12,13-hexol.

What is the SMILES notation for (9R,10S,11S,12R)-9,12-bis(dec-1-en-4-yl)-7,14-bis(prop-2-enyl)icosane-8,9,10,11,12,13-hexol?

The canonical SMILES for (9R,10S,11S,12R)-9,12-bis(dec-1-en-4-yl)-7,14-bis(prop-2-enyl)icosane-8,9,10,11,12,13-hexol is C=CCC(CCCCCC)C(O)[C@](O)(C(CC=C)CCCCCC)[C@@H](O)[C@H](O)[C@@](O)(C(CC=C)CCCCCC)C(O)C(CC=C)CCCCCC.

What is the InChIKey of (9R,10S,11S,12R)-9,12-bis(dec-1-en-4-yl)-7,14-bis(prop-2-enyl)icosane-8,9,10,11,12,13-hexol?

The InChIKey is JIBOMJBTDJTRNM-CGVJCVOISA-N. The full InChI is InChI=1S/C46H86O6/c1-9-17-21-25-33-37(29-13-5)41(47)45(51,39(31-15-7)35-27-23-19-11-3)43(49)44(50)46(52,40(32-16-8)36-28-24-20-12-4)42(48)38(30-14-6)34-26-22-18-10-2/h13-16,37-44,47-52H,5-12,17-36H2,1-4H3/t37?,38?,39?,40?,41?,42?,43-,44-,45+,46+/m0/s1.

What are the key properties of (9R,10S,11S,12R)-9,12-bis(dec-1-en-4-yl)-7,14-bis(prop-2-enyl)icosane-8,9,10,11,12,13-hexol?

(9R,10S,11S,12R)-9,12-bis(dec-1-en-4-yl)-7,14-bis(prop-2-enyl)icosane-8,9,10,11,12,13-hexol has a molecular weight of 735.19 g/mol, XLogP of 10.54, 37 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,10S,11S,12R)-9,12-bis(dec-1-en-4-yl)-7,14-bis(prop-2-enyl)icosane-8,9,10,11,12,13-hexol is sourced from PubChem (CID 18637519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).