(1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene

C12H12O — CID 102239877

IUPAC(1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene
SMILESc1ccc2c(c1)[C@H]1CC[C@@H]2[C@H]2O[C@H]21
InChIInChI=1S/C12H12O/c1-2-4-8-7(3-1)9-5-6-10(8)12-11(9)13-12/h1-4,9-12H,5-6H2/t9-,10+,11+,12-
InChIKeyMQADEVFZONLFOS-IWDIQUIJSA-N
MW172.23 g/mol
LogP2.43
Rot. Bonds

About (1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene

(1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene (PubChem CID 102239877) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is (1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene
PubChem CID102239877
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name(1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene
SMILESc1ccc2c(c1)[C@H]1CC[C@@H]2[C@H]2O[C@H]21
InChIInChI=1S/C12H12O/c1-2-4-8-7(3-1)9-5-6-10(8)12-11(9)13-12/h1-4,9-12H,5-6H2/t9-,10+,11+,12-
InChIKeyMQADEVFZONLFOS-IWDIQUIJSA-N
XLogP2.43
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene?
The IUPAC name of (1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene (CID 102239877) is (1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene.
What is the SMILES notation for (1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene?
The canonical SMILES for (1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene is c1ccc2c(c1)[C@H]1CC[C@@H]2[C@H]2O[C@H]21.
What is the InChIKey of (1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene?
The InChIKey is MQADEVFZONLFOS-IWDIQUIJSA-N. The full InChI is InChI=1S/C12H12O/c1-2-4-8-7(3-1)9-5-6-10(8)12-11(9)13-12/h1-4,9-12H,5-6H2/t9-,10+,11+,12-.
What are the key properties of (1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene?
(1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene has a molecular weight of 172.23 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene is sourced from PubChem (CID 102239877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).