(2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one

C26H44O3 — CID 118242775

IUPAC(2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one
SMILESCOCO[C@@H]1[C@@H](C)[C@@H](C)C(=O)[C@@H](C)[C@@H]1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H44O3/c1-18(2)11-9-12-19(3)13-10-14-20(4)15-16-24-23(7)25(27)21(5)22(6)26(24)29-17-28-8/h11,13,15,21-24,26H,9-10,12,14,16-17H2,1-8H3/b19-13+,20-15+/t21-,22+,23+,24+,26-/m1/s1
InChIKeyRYSVDYQHEQCQOD-PNRDHNSXSA-N
MW404.64 g/mol
LogP6.89
Rot. Bonds11

About (2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one

(2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one (PubChem CID 118242775) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one
PubChem CID118242775
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name(2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one
SMILESCOCO[C@@H]1[C@@H](C)[C@@H](C)C(=O)[C@@H](C)[C@@H]1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H44O3/c1-18(2)11-9-12-19(3)13-10-14-20(4)15-16-24-23(7)25(27)21(5)22(6)26(24)29-17-28-8/h11,13,15,21-24,26H,9-10,12,14,16-17H2,1-8H3/b19-13+,20-15+/t21-,22+,23+,24+,26-/m1/s1
InChIKeyRYSVDYQHEQCQOD-PNRDHNSXSA-N
XLogP6.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one?
The IUPAC name of (2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one (CID 118242775) is (2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one.
What is the SMILES notation for (2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one?
The canonical SMILES for (2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one is COCO[C@@H]1[C@@H](C)[C@@H](C)C(=O)[C@@H](C)[C@@H]1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one?
The InChIKey is RYSVDYQHEQCQOD-PNRDHNSXSA-N. The full InChI is InChI=1S/C26H44O3/c1-18(2)11-9-12-19(3)13-10-14-20(4)15-16-24-23(7)25(27)21(5)22(6)26(24)29-17-28-8/h11,13,15,21-24,26H,9-10,12,14,16-17H2,1-8H3/b19-13+,20-15+/t21-,22+,23+,24+,26-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one?
(2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one has a molecular weight of 404.64 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one is sourced from PubChem (CID 118242775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).