(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

C22H34O3 — CID 145030196

IUPAC(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1=CC(O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1=O
InChIInChI=1S/C22H34O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-19-14-21(24)22(25-5)15-20(19)23/h8,10,12,15,19-20,23H,6-7,9,11,13-14H2,1-5H3/b17-10+,18-12+/t19-,20?/m1/s1
InChIKeyVAEYSEIGELYQIK-LHKLSVPQSA-N
MW346.51 g/mol
LogP5.28
Rot. Bonds9

About (5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 145030196) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
PubChem CID145030196
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1=CC(O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1=O
InChIInChI=1S/C22H34O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-19-14-21(24)22(25-5)15-20(19)23/h8,10,12,15,19-20,23H,6-7,9,11,13-14H2,1-5H3/b17-10+,18-12+/t19-,20?/m1/s1
InChIKeyVAEYSEIGELYQIK-LHKLSVPQSA-N
XLogP5.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.28
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 (5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The IUPAC name of (5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 145030196) is (5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for (5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is COC1=CC(O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1=O.
What is the InChIKey of (5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The InChIKey is VAEYSEIGELYQIK-LHKLSVPQSA-N. The full InChI is InChI=1S/C22H34O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-19-14-21(24)22(25-5)15-20(19)23/h8,10,12,15,19-20,23H,6-7,9,11,13-14H2,1-5H3/b17-10+,18-12+/t19-,20?/m1/s1.
What are the key properties of (5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 346.51 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 145030196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).