(1S,5R,6S)-5-hydroxy-1-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

C22H34O4 — CID 146682221

IUPAC(1S,5R,6S)-5-hydroxy-1-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(=CC[C@]12O[C@H]1[C@H](O)C(C)=CC2=O)CCC=C(C)CCCC(C)(C)O
InChIInChI=1S/C22H34O4/c1-15(10-7-12-21(4,5)25)8-6-9-16(2)11-13-22-18(23)14-17(3)19(24)20(22)26-22/h8,11,14,19-20,24-25H,6-7,9-10,12-13H2,1-5H3/t19-,20+,22-/m1/s1
InChIKeyNERQZCKFIOERIY-RZUBCFFCSA-N
MW362.51 g/mol
LogP4.02
Rot. Bonds9

About (1S,5R,6S)-5-hydroxy-1-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6S)-5-hydroxy-1-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 146682221) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (1S,5R,6S)-5-hydroxy-1-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6S)-5-hydroxy-1-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID146682221
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(1S,5R,6S)-5-hydroxy-1-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(=CC[C@]12O[C@H]1[C@H](O)C(C)=CC2=O)CCC=C(C)CCCC(C)(C)O
InChIInChI=1S/C22H34O4/c1-15(10-7-12-21(4,5)25)8-6-9-16(2)11-13-22-18(23)14-17(3)19(24)20(22)26-22/h8,11,14,19-20,24-25H,6-7,9-10,12-13H2,1-5H3/t19-,20+,22-/m1/s1
InChIKeyNERQZCKFIOERIY-RZUBCFFCSA-N
XLogP4.02
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-5-hydroxy-1-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6S)-5-hydroxy-1-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 146682221) is (1S,5R,6S)-5-hydroxy-1-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6S)-5-hydroxy-1-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6S)-5-hydroxy-1-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(=CC[C@]12O[C@H]1[C@H](O)C(C)=CC2=O)CCC=C(C)CCCC(C)(C)O.
What is the InChIKey of (1S,5R,6S)-5-hydroxy-1-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is NERQZCKFIOERIY-RZUBCFFCSA-N. The full InChI is InChI=1S/C22H34O4/c1-15(10-7-12-21(4,5)25)8-6-9-16(2)11-13-22-18(23)14-17(3)19(24)20(22)26-22/h8,11,14,19-20,24-25H,6-7,9-10,12-13H2,1-5H3/t19-,20+,22-/m1/s1.
What are the key properties of (1S,5R,6S)-5-hydroxy-1-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6S)-5-hydroxy-1-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 362.51 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-5-hydroxy-1-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 146682221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).