(1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C22H32O4 — CID 139586301

IUPAC(1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(=CCCC(=CCCC(=CC[C@]12[C@H](O1)[C@@H](C(=CC2=O)OC)O)C)C)C
InChIInChI=1S/C22H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22-19(23)14-18(25-5)20(24)21(22)26-22/h8,10,12,14,20-21,24H,6-7,9,11,13H2,1-5H3/t20-,21-,22+/m1/s1
InChIKeyURXBIEAAUGXNIJ-VSKRKVRLSA-N
MW360.50 g/mol
LogP4.40
Rot. Bonds9

About (1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 139586301) has the molecular formula C22H32O4 and a molecular weight of 360.50 g/mol. Its IUPAC name is (1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID139586301
Molecular FormulaC22H32O4
Molecular Weight360.50 g/mol
Exact Mass360.23
IUPAC Name(1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(=CCCC(=CCCC(=CC[C@]12[C@H](O1)[C@@H](C(=CC2=O)OC)O)C)C)C
InChIInChI=1S/C22H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22-19(23)14-18(25-5)20(24)21(22)26-22/h8,10,12,14,20-21,24H,6-7,9,11,13H2,1-5H3/t20-,21-,22+/m1/s1
InChIKeyURXBIEAAUGXNIJ-VSKRKVRLSA-N
XLogP4.40
TPSA59.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity649

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
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 (1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 139586301) is (1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(=CCCC(=CCCC(=CC[C@]12[C@H](O1)[C@@H](C(=CC2=O)OC)O)C)C)C.
What is the InChIKey of (1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is URXBIEAAUGXNIJ-VSKRKVRLSA-N. The full InChI is InChI=1S/C22H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22-19(23)14-18(25-5)20(24)21(22)26-22/h8,10,12,14,20-21,24H,6-7,9,11,13H2,1-5H3/t20-,21-,22+/m1/s1.
What are the key properties of (1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 360.50 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 139586301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).