(1S,2R,4S,7R,8R,9R,11S)-3,9,11-trimethoxytetracyclo[6.3.0.02,4.03,7]undec-5-ene

C14H20O3 — CID 177485300

IUPAC(1S,2R,4S,7R,8R,9R,11S)-3,9,11-trimethoxytetracyclo[6.3.0.02,4.03,7]undec-5-ene
SMILESCO[C@H]1C[C@@H](OC)[C@@H]2[C@H]1[C@@H]1[C@@H]3C=C[C@H]2[C@@]13OC
InChIInChI=1S/C14H20O3/c1-15-9-6-10(16-2)12-11(9)7-4-5-8-13(12)14(7,8)17-3/h4-5,7-13H,6H2,1-3H3/t7-,8+,9-,10+,11-,12+,13+,14+/m1/s1
InChIKeyDJLQGOZZWIEVRY-MJFRGSRISA-N
MW236.31 g/mol
LogP1.48
Rot. Bonds3

About (1S,2R,4S,7R,8R,9R,11S)-3,9,11-trimethoxytetracyclo[6.3.0.02,4.03,7]undec-5-ene

(1S,2R,4S,7R,8R,9R,11S)-3,9,11-trimethoxytetracyclo[6.3.0.02,4.03,7]undec-5-ene (PubChem CID 177485300) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,2R,4S,7R,8R,9R,11S)-3,9,11-trimethoxytetracyclo[6.3.0.02,4.03,7]undec-5-ene.

Molecular Properties

Compound Name(1S,2R,4S,7R,8R,9R,11S)-3,9,11-trimethoxytetracyclo[6.3.0.02,4.03,7]undec-5-ene
PubChem CID177485300
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S,2R,4S,7R,8R,9R,11S)-3,9,11-trimethoxytetracyclo[6.3.0.02,4.03,7]undec-5-ene
SMILESCO[C@H]1C[C@@H](OC)[C@@H]2[C@H]1[C@@H]1[C@@H]3C=C[C@H]2[C@@]13OC
InChIInChI=1S/C14H20O3/c1-15-9-6-10(16-2)12-11(9)7-4-5-8-13(12)14(7,8)17-3/h4-5,7-13H,6H2,1-3H3/t7-,8+,9-,10+,11-,12+,13+,14+/m1/s1
InChIKeyDJLQGOZZWIEVRY-MJFRGSRISA-N
XLogP1.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S,2R,4S,7R,8R,9R,11S)-3,9,11-trimethoxytetracyclo[6.3.0.02,4.03,7]undec-5-ene?
The IUPAC name of (1S,2R,4S,7R,8R,9R,11S)-3,9,11-trimethoxytetracyclo[6.3.0.02,4.03,7]undec-5-ene (CID 177485300) is (1S,2R,4S,7R,8R,9R,11S)-3,9,11-trimethoxytetracyclo[6.3.0.02,4.03,7]undec-5-ene.
What is the SMILES notation for (1S,2R,4S,7R,8R,9R,11S)-3,9,11-trimethoxytetracyclo[6.3.0.02,4.03,7]undec-5-ene?
The canonical SMILES for (1S,2R,4S,7R,8R,9R,11S)-3,9,11-trimethoxytetracyclo[6.3.0.02,4.03,7]undec-5-ene is CO[C@H]1C[C@@H](OC)[C@@H]2[C@H]1[C@@H]1[C@@H]3C=C[C@H]2[C@@]13OC.
What is the InChIKey of (1S,2R,4S,7R,8R,9R,11S)-3,9,11-trimethoxytetracyclo[6.3.0.02,4.03,7]undec-5-ene?
The InChIKey is DJLQGOZZWIEVRY-MJFRGSRISA-N. The full InChI is InChI=1S/C14H20O3/c1-15-9-6-10(16-2)12-11(9)7-4-5-8-13(12)14(7,8)17-3/h4-5,7-13H,6H2,1-3H3/t7-,8+,9-,10+,11-,12+,13+,14+/m1/s1.
What are the key properties of (1S,2R,4S,7R,8R,9R,11S)-3,9,11-trimethoxytetracyclo[6.3.0.02,4.03,7]undec-5-ene?
(1S,2R,4S,7R,8R,9R,11S)-3,9,11-trimethoxytetracyclo[6.3.0.02,4.03,7]undec-5-ene has a molecular weight of 236.31 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,7R,8R,9R,11S)-3,9,11-trimethoxytetracyclo[6.3.0.02,4.03,7]undec-5-ene is sourced from PubChem (CID 177485300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).