(1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol

C30H54O5 — CID 15813635

About (1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol

(1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol (PubChem CID 15813635) has the molecular formula C30H54O5 and a molecular weight of 494.76 g/mol. Its IUPAC name is (1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol.

Molecular Properties

• Compound Name: (1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol
• PubChem CID: 15813635
• Molecular Formula: C30H54O5
• Molecular Weight: 494.76 g/mol
• Exact Mass: 494.40
• IUPAC Name: (1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol
• SMILES: CC(C)=CCC[C@](C)(O)[C@H](O)CC/C(C)=C/CC/C=C(\C)CC[C@@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1
• InChI: InChI=1S/C30H54O5/c1-22(2)12-11-20-29(7,34)25(31)17-15-23(3)13-9-10-14-24(4)16-18-26(32)30(8)21-19-27(35-30)28(5,6)33/h12-14,25-27,31-34H,9-11,15-21H2,1-8H3/b23-13+,24-14+/t25-,26-,27-,29+,30+/m1/s1
• InChIKey: DUEKBXNGHHYHSK-MEPUKNSASA-N
• XLogP: 6.15
• TPSA: 90.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.76
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 (1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol?

The IUPAC name of (1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol (CID 15813635) is (1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol.

What is the SMILES notation for (1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol?

The canonical SMILES for (1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol is CC(C)=CCC[C@](C)(O)[C@H](O)CC/C(C)=C/CC/C=C(\C)CC[C@@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1.

What is the InChIKey of (1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol?

The InChIKey is DUEKBXNGHHYHSK-MEPUKNSASA-N. The full InChI is InChI=1S/C30H54O5/c1-22(2)12-11-20-29(7,34)25(31)17-15-23(3)13-9-10-14-24(4)16-18-26(32)30(8)21-19-27(35-30)28(5,6)33/h12-14,25-27,31-34H,9-11,15-21H2,1-8H3/b23-13+,24-14+/t25-,26-,27-,29+,30+/m1/s1.

What are the key properties of (1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol?

(1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol has a molecular weight of 494.76 g/mol, XLogP of 6.15, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol is sourced from PubChem (CID 15813635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).