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

C22H34O4 — CID 11199268

IUPAC(4R,5R,6S)-4,5,6-trihydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]1(O)C(=O)C=C(C)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H34O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22(26)19(23)14-18(5)20(24)21(22)25/h8,10,12,14,20-21,24-26H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+/t20-,21-,22-/m1/s1
InChIKeyOAJBJWHLTFTYAG-LZSPVNHTSA-N
MW362.51 g/mol
LogP3.78
Rot. Bonds8

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

(4R,5R,6S)-4,5,6-trihydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 11199268) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (4R,5R,6S)-4,5,6-trihydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R,6S)-4,5,6-trihydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
PubChem CID11199268
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(4R,5R,6S)-4,5,6-trihydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]1(O)C(=O)C=C(C)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H34O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22(26)19(23)14-18(5)20(24)21(22)25/h8,10,12,14,20-21,24-26H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+/t20-,21-,22-/m1/s1
InChIKeyOAJBJWHLTFTYAG-LZSPVNHTSA-N
XLogP3.78
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (4R,5R,6S)-4,5,6-trihydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The IUPAC name of (4R,5R,6S)-4,5,6-trihydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 11199268) is (4R,5R,6S)-4,5,6-trihydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R,6S)-4,5,6-trihydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for (4R,5R,6S)-4,5,6-trihydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]1(O)C(=O)C=C(C)[C@@H](O)[C@H]1O.
What is the InChIKey of (4R,5R,6S)-4,5,6-trihydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The InChIKey is OAJBJWHLTFTYAG-LZSPVNHTSA-N. The full InChI is InChI=1S/C22H34O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22(26)19(23)14-18(5)20(24)21(22)25/h8,10,12,14,20-21,24-26H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+/t20-,21-,22-/m1/s1.
What are the key properties of (4R,5R,6S)-4,5,6-trihydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
(4R,5R,6S)-4,5,6-trihydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 362.51 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-4,5,6-trihydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 11199268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).