(1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane

C52H72O4 — CID 159189434

IUPAC(1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane
SMILESC=C[C@@H]1C[C@H]2C[C@@H]1C1C[C@@H]3O[C@@H]3CC12.C=C[C@@H]1C[C@H]2C[C@@H]1C1C[C@H]3O[C@H]3CC12.C=C[C@H]1C[C@H]2C[C@@H]1C1C[C@@H]3O[C@@H]3CC12.C=C[C@H]1C[C@H]2C[C@@H]1C1C[C@H]3O[C@H]3CC12
InChIInChI=1S/4C13H18O/c4*1-2-7-3-8-4-9(7)11-6-13-12(14-13)5-10(8)11/h4*2,7-13H,1,3-6H2/t7-,8+,9+,10?,11?,12+,13-;7-,8+,9+,10?,11?,12-,13+;7-,8-,9-,10?,11?,12+,13-;7-,8-,9-,10?,11?,12-,13+/m1100/s1
InChIKeyKNXBBVDRTLSPHT-CYYBHZQLSA-N
MW761.14 g/mol
LogP10.49
Rot. Bonds4

About (1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane

(1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane (PubChem CID 159189434) has the molecular formula C52H72O4 and a molecular weight of 761.14 g/mol. Its IUPAC name is (1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane.

Molecular Properties

Compound Name(1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane
PubChem CID159189434
Molecular FormulaC52H72O4
Molecular Weight761.14 g/mol
Exact Mass760.54
IUPAC Name(1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane
SMILESC=C[C@@H]1C[C@H]2C[C@@H]1C1C[C@@H]3O[C@@H]3CC12.C=C[C@@H]1C[C@H]2C[C@@H]1C1C[C@H]3O[C@H]3CC12.C=C[C@H]1C[C@H]2C[C@@H]1C1C[C@@H]3O[C@@H]3CC12.C=C[C@H]1C[C@H]2C[C@@H]1C1C[C@H]3O[C@H]3CC12
InChIInChI=1S/4C13H18O/c4*1-2-7-3-8-4-9(7)11-6-13-12(14-13)5-10(8)11/h4*2,7-13H,1,3-6H2/t7-,8+,9+,10?,11?,12+,13-;7-,8+,9+,10?,11?,12-,13+;7-,8-,9-,10?,11?,12+,13-;7-,8-,9-,10?,11?,12-,13+/m1100/s1
InChIKeyKNXBBVDRTLSPHT-CYYBHZQLSA-N
XLogP10.49
TPSA50.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.14
LogP ≤ 510.49
H-Bond Donors ≤ 50
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 (1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane?
The IUPAC name of (1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane (CID 159189434) is (1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane.
What is the SMILES notation for (1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane?
The canonical SMILES for (1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane is C=C[C@@H]1C[C@H]2C[C@@H]1C1C[C@@H]3O[C@@H]3CC12.C=C[C@@H]1C[C@H]2C[C@@H]1C1C[C@H]3O[C@H]3CC12.C=C[C@H]1C[C@H]2C[C@@H]1C1C[C@@H]3O[C@@H]3CC12.C=C[C@H]1C[C@H]2C[C@@H]1C1C[C@H]3O[C@H]3CC12.
What is the InChIKey of (1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane?
The InChIKey is KNXBBVDRTLSPHT-CYYBHZQLSA-N. The full InChI is InChI=1S/4C13H18O/c4*1-2-7-3-8-4-9(7)11-6-13-12(14-13)5-10(8)11/h4*2,7-13H,1,3-6H2/t7-,8+,9+,10?,11?,12+,13-;7-,8+,9+,10?,11?,12-,13+;7-,8-,9-,10?,11?,12+,13-;7-,8-,9-,10?,11?,12-,13+/m1100/s1.
What are the key properties of (1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane?
(1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane has a molecular weight of 761.14 g/mol, XLogP of 10.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane is sourced from PubChem (CID 159189434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).