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

C30H54O5 — CID 162912335

IUPAC(1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol
SMILESC/C(=C\CC/C=C(\C)CC[C@@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)CC/C=C(\C)CC[C@@H](O)C(C)(C)O
InChIInChI=1S/C30H54O5/c1-22(14-11-15-24(3)16-18-25(31)28(4,5)33)12-9-10-13-23(2)17-19-26(32)30(8)21-20-27(35-30)29(6,7)34/h12-13,15,25-27,31-34H,9-11,14,16-21H2,1-8H3/b22-12+,23-13+,24-15+/t25-,26-,27-,30-/m1/s1
InChIKeyTWLPOABITNDBEQ-YOXFBTQOSA-N
MW494.76 g/mol
LogP6.15
Rot. Bonds15

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

(1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol (PubChem CID 162912335) has the molecular formula C30H54O5 and a molecular weight of 494.76 g/mol. Its IUPAC name is (1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol.

Molecular Properties

Compound Name(1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol
PubChem CID162912335
Molecular FormulaC30H54O5
Molecular Weight494.76 g/mol
Exact Mass494.40
IUPAC Name(1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol
SMILESC/C(=C\CC/C=C(\C)CC[C@@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)CC/C=C(\C)CC[C@@H](O)C(C)(C)O
InChIInChI=1S/C30H54O5/c1-22(14-11-15-24(3)16-18-25(31)28(4,5)33)12-9-10-13-23(2)17-19-26(32)30(8)21-20-27(35-30)29(6,7)34/h12-13,15,25-27,31-34H,9-11,14,16-21H2,1-8H3/b22-12+,23-13+,24-15+/t25-,26-,27-,30-/m1/s1
InChIKeyTWLPOABITNDBEQ-YOXFBTQOSA-N
XLogP6.15
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol?
The IUPAC name of (1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol (CID 162912335) is (1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol.
What is the SMILES notation for (1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol?
The canonical SMILES for (1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol is C/C(=C\CC/C=C(\C)CC[C@@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)CC/C=C(\C)CC[C@@H](O)C(C)(C)O.
What is the InChIKey of (1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol?
The InChIKey is TWLPOABITNDBEQ-YOXFBTQOSA-N. The full InChI is InChI=1S/C30H54O5/c1-22(14-11-15-24(3)16-18-25(31)28(4,5)33)12-9-10-13-23(2)17-19-26(32)30(8)21-20-27(35-30)29(6,7)34/h12-13,15,25-27,31-34H,9-11,14,16-21H2,1-8H3/b22-12+,23-13+,24-15+/t25-,26-,27-,30-/m1/s1.
What are the key properties of (1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol?
(1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-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,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol is sourced from PubChem (CID 162912335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).