(1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene

C21H36O2 — CID 42604061

IUPAC(1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene
SMILESCO[C@@H]1C[C@H]2CC/C(C)=C/CC/C(C)=C/CC[C@]1(C)OC2(C)C
InChIInChI=1S/C21H36O2/c1-16-9-7-10-17(2)12-13-18-15-19(22-6)21(5,14-8-11-16)23-20(18,3)4/h10-11,18-19H,7-9,12-15H2,1-6H3/b16-11+,17-10+/t18-,19-,21+/m1/s1
InChIKeyJKVCSIMGSWXUCF-BJBJDZSYSA-N
MW320.52 g/mol
LogP5.82
Rot. Bonds1

About (1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene

(1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene (PubChem CID 42604061) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene.

Molecular Properties

Compound Name(1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene
PubChem CID42604061
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene
SMILESCO[C@@H]1C[C@H]2CC/C(C)=C/CC/C(C)=C/CC[C@]1(C)OC2(C)C
InChIInChI=1S/C21H36O2/c1-16-9-7-10-17(2)12-13-18-15-19(22-6)21(5,14-8-11-16)23-20(18,3)4/h10-11,18-19H,7-9,12-15H2,1-6H3/b16-11+,17-10+/t18-,19-,21+/m1/s1
InChIKeyJKVCSIMGSWXUCF-BJBJDZSYSA-N
XLogP5.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene 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

2,2,6-Trimethyl-6-(4-methylcyclohex-3-en-1-yl)oxan-3-ol
CID 90806
Bisabolol oxide A
CID 13092559
(3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane
CID 11994131
(1S,2Z,4S,7E,11S,12R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
CID 155568363
(1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol
CID 10380462
(1R,4Z,8Z,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol
CID 101658812
(1R,4E,8E,12R,16S)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol
CID 139192346
(1S,2R,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol
CID 163051471
(1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol
CID 163188441
Dothime A
CID 170990150
Dothime B
CID 170990151
alpha-Bisabolol oxide A
CID 6432251

Frequently Asked Questions

What is the IUPAC name of (1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene?
The IUPAC name of (1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene (CID 42604061) is (1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene.
What is the SMILES notation for (1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene?
The canonical SMILES for (1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene is CO[C@@H]1C[C@H]2CC/C(C)=C/CC/C(C)=C/CC[C@]1(C)OC2(C)C.
What is the InChIKey of (1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene?
The InChIKey is JKVCSIMGSWXUCF-BJBJDZSYSA-N. The full InChI is InChI=1S/C21H36O2/c1-16-9-7-10-17(2)12-13-18-15-19(22-6)21(5,14-8-11-16)23-20(18,3)4/h10-11,18-19H,7-9,12-15H2,1-6H3/b16-11+,17-10+/t18-,19-,21+/m1/s1.
What are the key properties of (1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene?
(1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene has a molecular weight of 320.52 g/mol, XLogP of 5.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,8E,12S,16R)-16-methoxy-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-diene is sourced from PubChem (CID 42604061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).