(1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one

C11H12O3 — CID 10679282

IUPAC(1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one
SMILESO=C1[C@H]2[C@@H]([C@@H]3OC[C@H]1O3)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H12O3/c12-10-7-4-13-11(14-7)9-6-2-1-5(3-6)8(9)10/h1-2,5-9,11H,3-4H2/t5-,6+,7+,8+,9-,11+/m0/s1
InChIKeyUJVLBMWFHVLRIL-QPXYYRDESA-N
MW192.21 g/mol
LogP0.75
Rot. Bonds

About (1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one

(1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one (PubChem CID 10679282) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one.

Molecular Properties

Compound Name(1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one
PubChem CID10679282
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one
SMILESO=C1[C@H]2[C@@H]([C@@H]3OC[C@H]1O3)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H12O3/c12-10-7-4-13-11(14-7)9-6-2-1-5(3-6)8(9)10/h1-2,5-9,11H,3-4H2/t5-,6+,7+,8+,9-,11+/m0/s1
InChIKeyUJVLBMWFHVLRIL-QPXYYRDESA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.75
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 (1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one?
The IUPAC name of (1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one (CID 10679282) is (1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one.
What is the SMILES notation for (1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one?
The canonical SMILES for (1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one is O=C1[C@H]2[C@@H]([C@@H]3OC[C@H]1O3)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one?
The InChIKey is UJVLBMWFHVLRIL-QPXYYRDESA-N. The full InChI is InChI=1S/C11H12O3/c12-10-7-4-13-11(14-7)9-6-2-1-5(3-6)8(9)10/h1-2,5-9,11H,3-4H2/t5-,6+,7+,8+,9-,11+/m0/s1.
What are the key properties of (1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one?
(1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one has a molecular weight of 192.21 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one is sourced from PubChem (CID 10679282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).