(1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one

C22H34O6 — CID 53318466

IUPAC(1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one
SMILESCOCCOCO[C@@H]1/C=C/COC(=O)/C=C\[C@@H](OC)[C@@H]2CCC(C)=C1C2(C)C
InChIInChI=1S/C22H34O6/c1-16-8-9-17-18(25-5)10-11-20(23)27-12-6-7-19(21(16)22(17,2)3)28-15-26-14-13-24-4/h6-7,10-11,17-19H,8-9,12-15H2,1-5H3/b7-6+,11-10-/t17-,18+,19+/m0/s1
InChIKeyKVCWSBGNYBVWSY-LPVRITJISA-N
MW394.51 g/mol
LogP3.43
Rot. Bonds7

About (1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one

(1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one (PubChem CID 53318466) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is (1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one.

Molecular Properties

Compound Name(1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one
PubChem CID53318466
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name(1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one
SMILESCOCCOCO[C@@H]1/C=C/COC(=O)/C=C\[C@@H](OC)[C@@H]2CCC(C)=C1C2(C)C
InChIInChI=1S/C22H34O6/c1-16-8-9-17-18(25-5)10-11-20(23)27-12-6-7-19(21(16)22(17,2)3)28-15-26-14-13-24-4/h6-7,10-11,17-19H,8-9,12-15H2,1-5H3/b7-6+,11-10-/t17-,18+,19+/m0/s1
InChIKeyKVCWSBGNYBVWSY-LPVRITJISA-N
XLogP3.43
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-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 (1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one?
The IUPAC name of (1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one (CID 53318466) is (1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one.
What is the SMILES notation for (1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one?
The canonical SMILES for (1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one is COCCOCO[C@@H]1/C=C/COC(=O)/C=C\[C@@H](OC)[C@@H]2CCC(C)=C1C2(C)C.
What is the InChIKey of (1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one?
The InChIKey is KVCWSBGNYBVWSY-LPVRITJISA-N. The full InChI is InChI=1S/C22H34O6/c1-16-8-9-17-18(25-5)10-11-20(23)27-12-6-7-19(21(16)22(17,2)3)28-15-26-14-13-24-4/h6-7,10-11,17-19H,8-9,12-15H2,1-5H3/b7-6+,11-10-/t17-,18+,19+/m0/s1.
What are the key properties of (1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one?
(1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one has a molecular weight of 394.51 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one is sourced from PubChem (CID 53318466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).