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

C22H36O4 — CID 177466445

IUPAC(1R,2R,5R,6S)-1-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCC1=C[C@@H](O)[C@@]2(C/C=C(\C)CC/C=C(\C)CCCC(C)(C)O)O[C@H]2[C@@H]1O
InChIInChI=1S/C22H36O4/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/h8,11,14,18-20,23-25H,6-7,9-10,12-13H2,1-5H3/b15-8+,16-11+/t18-,19-,20+,22-/m1/s1
InChIKeyGWVCFDCDFFGRDG-GIHWCJQHSA-N
MW364.53 g/mol
LogP3.81
Rot. Bonds9

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

(1R,2R,5R,6S)-1-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (PubChem CID 177466445) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (1R,2R,5R,6S)-1-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.

Molecular Properties

Compound Name(1R,2R,5R,6S)-1-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID177466445
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(1R,2R,5R,6S)-1-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCC1=C[C@@H](O)[C@@]2(C/C=C(\C)CC/C=C(\C)CCCC(C)(C)O)O[C@H]2[C@@H]1O
InChIInChI=1S/C22H36O4/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/h8,11,14,18-20,23-25H,6-7,9-10,12-13H2,1-5H3/b15-8+,16-11+/t18-,19-,20+,22-/m1/s1
InChIKeyGWVCFDCDFFGRDG-GIHWCJQHSA-N
XLogP3.81
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,6S)-1-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-10-hydroxy-6,10-dimethylundec-5-en-2-one
CID 14537577
4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 66794142
2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26,30-undecaen-2-ol
CID 85066482
2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,26,30-decaen-2-ol
CID 163053852
2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,30-undecaen-2-ol
CID 162956225
2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione
CID 171120626
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol
CID 73017728
3,7,11-trimethylhexadeca-6,10-dien-3-ol
CID 72571502
(5E)-2-cyclopropyl-6,10-dimethylundeca-5,9-dien-2-ol
CID 15599953
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol
CID 3035757
(6E)-2,6,10,10-tetramethylundeca-2,6-diene
CID 59164889
2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol
CID 123718663

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S)-1-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The IUPAC name of (1R,2R,5R,6S)-1-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (CID 177466445) is (1R,2R,5R,6S)-1-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.
What is the SMILES notation for (1R,2R,5R,6S)-1-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The canonical SMILES for (1R,2R,5R,6S)-1-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is CC1=C[C@@H](O)[C@@]2(C/C=C(\C)CC/C=C(\C)CCCC(C)(C)O)O[C@H]2[C@@H]1O.
What is the InChIKey of (1R,2R,5R,6S)-1-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The InChIKey is GWVCFDCDFFGRDG-GIHWCJQHSA-N. The full InChI is InChI=1S/C22H36O4/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/h8,11,14,18-20,23-25H,6-7,9-10,12-13H2,1-5H3/b15-8+,16-11+/t18-,19-,20+,22-/m1/s1.
What are the key properties of (1R,2R,5R,6S)-1-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
(1R,2R,5R,6S)-1-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol has a molecular weight of 364.53 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S)-1-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is sourced from PubChem (CID 177466445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).