(1R,2R,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane

C20H32O2 — CID 162979123

IUPAC(1R,2R,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane
SMILESC=C[C@]1(C)CC[C@]2(C)[C@@H](CC[C@@H]3[C@]4(C)CCC[C@@]32OOC4)C1
InChIInChI=1S/C20H32O2/c1-5-17(2)11-12-19(4)15(13-17)7-8-16-18(3)9-6-10-20(16,19)22-21-14-18/h5,15-16H,1,6-14H2,2-4H3/t15-,16+,17+,18+,19+,20+/m0/s1
InChIKeyQUHWZVUCAYSQGE-RFVXBFLTSA-N
MW304.47 g/mol
LogP5.29
Rot. Bonds1

About (1R,2R,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane

(1R,2R,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane (PubChem CID 162979123) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1R,2R,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane.

Molecular Properties

Compound Name(1R,2R,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane
PubChem CID162979123
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1R,2R,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane
SMILESC=C[C@]1(C)CC[C@]2(C)[C@@H](CC[C@@H]3[C@]4(C)CCC[C@@]32OOC4)C1
InChIInChI=1S/C20H32O2/c1-5-17(2)11-12-19(4)15(13-17)7-8-16-18(3)9-6-10-20(16,19)22-21-14-18/h5,15-16H,1,6-14H2,2-4H3/t15-,16+,17+,18+,19+,20+/m0/s1
InChIKeyQUHWZVUCAYSQGE-RFVXBFLTSA-N
XLogP5.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane 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,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane?
The IUPAC name of (1R,2R,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane (CID 162979123) is (1R,2R,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane.
What is the SMILES notation for (1R,2R,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane?
The canonical SMILES for (1R,2R,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane is C=C[C@]1(C)CC[C@]2(C)[C@@H](CC[C@@H]3[C@]4(C)CCC[C@@]32OOC4)C1.
What is the InChIKey of (1R,2R,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane?
The InChIKey is QUHWZVUCAYSQGE-RFVXBFLTSA-N. The full InChI is InChI=1S/C20H32O2/c1-5-17(2)11-12-19(4)15(13-17)7-8-16-18(3)9-6-10-20(16,19)22-21-14-18/h5,15-16H,1,6-14H2,2-4H3/t15-,16+,17+,18+,19+,20+/m0/s1.
What are the key properties of (1R,2R,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane?
(1R,2R,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane has a molecular weight of 304.47 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,7S,10R,11S)-5-ethenyl-2,5,11-trimethyl-13,14-dioxatetracyclo[9.3.3.01,10.02,7]heptadecane is sourced from PubChem (CID 162979123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).