(1S,2S,6R,7R,8R,11R)-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene

C12H14O — CID 134880803

IUPAC(1S,2S,6R,7R,8R,11R)-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene
SMILESC1=C[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2[C@@H]2COC[C@H]12
InChIInChI=1S/C12H14O/c1-2-8-7(1)9-3-4-10(8)12-6-13-5-11(9)12/h1-4,7-12H,5-6H2/t7-,8-,9-,10+,11-,12+/m1/s1
InChIKeyHXRNLYYZTBREBH-MOCCIAMBSA-N
MW174.24 g/mol
LogP1.87
Rot. Bonds

About (1S,2S,6R,7R,8R,11R)-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene

(1S,2S,6R,7R,8R,11R)-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene (PubChem CID 134880803) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is (1S,2S,6R,7R,8R,11R)-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene.

Molecular Properties

Compound Name(1S,2S,6R,7R,8R,11R)-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene
PubChem CID134880803
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name(1S,2S,6R,7R,8R,11R)-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene
SMILESC1=C[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2[C@@H]2COC[C@H]12
InChIInChI=1S/C12H14O/c1-2-8-7(1)9-3-4-10(8)12-6-13-5-11(9)12/h1-4,7-12H,5-6H2/t7-,8-,9-,10+,11-,12+/m1/s1
InChIKeyHXRNLYYZTBREBH-MOCCIAMBSA-N
XLogP1.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,2S,6R,7R,8R,11R)-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene?
The IUPAC name of (1S,2S,6R,7R,8R,11R)-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene (CID 134880803) is (1S,2S,6R,7R,8R,11R)-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene.
What is the SMILES notation for (1S,2S,6R,7R,8R,11R)-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene?
The canonical SMILES for (1S,2S,6R,7R,8R,11R)-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene is C1=C[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2[C@@H]2COC[C@H]12.
What is the InChIKey of (1S,2S,6R,7R,8R,11R)-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene?
The InChIKey is HXRNLYYZTBREBH-MOCCIAMBSA-N. The full InChI is InChI=1S/C12H14O/c1-2-8-7(1)9-3-4-10(8)12-6-13-5-11(9)12/h1-4,7-12H,5-6H2/t7-,8-,9-,10+,11-,12+/m1/s1.
What are the key properties of (1S,2S,6R,7R,8R,11R)-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene?
(1S,2S,6R,7R,8R,11R)-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene has a molecular weight of 174.24 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8R,11R)-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene is sourced from PubChem (CID 134880803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).