[(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate

C32H56O6 — CID 162857234

About [(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate

[(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate (PubChem CID 162857234) has the molecular formula C32H56O6 and a molecular weight of 536.79 g/mol. Its IUPAC name is [(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate.

Molecular Properties

• Compound Name: [(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate
• PubChem CID: 162857234
• Molecular Formula: C32H56O6
• Molecular Weight: 536.79 g/mol
• Exact Mass: 536.41
• IUPAC Name: [(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate
• SMILES: CC(=O)O[C@@H](CC[C@](C)(O)[C@@H](O)CCC=C(C)CCC=C(C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C(C)(C)O)O1
• InChI: InChI=1S/C32H56O6/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-18-27(34)31(8,36)21-19-29(37-26(5)33)32(9)22-20-28(38-32)30(6,7)35/h13,15,17,27-29,34-36H,10-12,14,16,18-22H2,1-9H3/t27-,28-,29-,31-,32+/m0/s1
• InChIKey: PINMHLZNDLPVLP-JONZOVCNSA-N
• XLogP: 6.72
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.79
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate?

The IUPAC name of [(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate (CID 162857234) is [(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate.

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

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

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

The InChIKey is PINMHLZNDLPVLP-JONZOVCNSA-N. The full InChI is InChI=1S/C32H56O6/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-18-27(34)31(8,36)21-19-29(37-26(5)33)32(9)22-20-28(38-32)30(6,7)35/h13,15,17,27-29,34-36H,10-12,14,16,18-22H2,1-9H3/t27-,28-,29-,31-,32+/m0/s1.

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

[(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate has a molecular weight of 536.79 g/mol, XLogP of 6.72, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate is sourced from PubChem (CID 162857234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).