(5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one

C22H38O3 — CID 118727264

IUPAC(5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one
SMILESCC[C@H](C)CC/C=C(\C)C[C@@H](C)CC/C=C/[C@@H](O)[C@]1(C)CCC(=O)O1
InChIInChI=1S/C22H38O3/c1-6-17(2)11-9-12-19(4)16-18(3)10-7-8-13-20(23)22(5)15-14-21(24)25-22/h8,12-13,17-18,20,23H,6-7,9-11,14-16H2,1-5H3/b13-8+,19-12+/t17-,18-,20+,22-/m0/s1
InChIKeyGFAZUKLBXCKANW-IJRIRUCSSA-N
MW350.54 g/mol
LogP5.58
Rot. Bonds11

About (5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one

(5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one (PubChem CID 118727264) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one
PubChem CID118727264
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name(5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one
SMILESCC[C@H](C)CC/C=C(\C)C[C@@H](C)CC/C=C/[C@@H](O)[C@]1(C)CCC(=O)O1
InChIInChI=1S/C22H38O3/c1-6-17(2)11-9-12-19(4)16-18(3)10-7-8-13-20(23)22(5)15-14-21(24)25-22/h8,12-13,17-18,20,23H,6-7,9-11,14-16H2,1-5H3/b13-8+,19-12+/t17-,18-,20+,22-/m0/s1
InChIKeyGFAZUKLBXCKANW-IJRIRUCSSA-N
XLogP5.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one (CID 118727264) is (5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one is CC[C@H](C)CC/C=C(\C)C[C@@H](C)CC/C=C/[C@@H](O)[C@]1(C)CCC(=O)O1.
What is the InChIKey of (5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one?
The InChIKey is GFAZUKLBXCKANW-IJRIRUCSSA-N. The full InChI is InChI=1S/C22H38O3/c1-6-17(2)11-9-12-19(4)16-18(3)10-7-8-13-20(23)22(5)15-14-21(24)25-22/h8,12-13,17-18,20,23H,6-7,9-11,14-16H2,1-5H3/b13-8+,19-12+/t17-,18-,20+,22-/m0/s1.
What are the key properties of (5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one?
(5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one has a molecular weight of 350.54 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R,2E,6S,8E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,8-dienyl]-5-methyloxolan-2-one is sourced from PubChem (CID 118727264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).