(1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene

C11H10O — CID 13467286

IUPAC(1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
SMILESc1ccc2c(c1)[C@H]1C[C@@H]2[C@@H]2O[C@@H]21
InChIInChI=1S/C11H10O/c1-2-4-7-6(3-1)8-5-9(7)11-10(8)12-11/h1-4,8-11H,5H2/t8-,9+,10-,11+
InChIKeyKITHTTSINQXROM-DTIDVZRVSA-N
MW158.20 g/mol
LogP2.04
Rot. Bonds

About (1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene

(1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene (PubChem CID 13467286) has the molecular formula C11H10O and a molecular weight of 158.20 g/mol. Its IUPAC name is (1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
PubChem CID13467286
Molecular FormulaC11H10O
Molecular Weight158.20 g/mol
Exact Mass158.07
IUPAC Name(1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
SMILESc1ccc2c(c1)[C@H]1C[C@@H]2[C@@H]2O[C@@H]21
InChIInChI=1S/C11H10O/c1-2-4-7-6(3-1)8-5-9(7)11-10(8)12-11/h1-4,8-11H,5H2/t8-,9+,10-,11+
InChIKeyKITHTTSINQXROM-DTIDVZRVSA-N
XLogP2.04
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.04
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,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The IUPAC name of (1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene (CID 13467286) is (1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The canonical SMILES for (1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene is c1ccc2c(c1)[C@H]1C[C@@H]2[C@@H]2O[C@@H]21.
What is the InChIKey of (1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The InChIKey is KITHTTSINQXROM-DTIDVZRVSA-N. The full InChI is InChI=1S/C11H10O/c1-2-4-7-6(3-1)8-5-9(7)11-10(8)12-11/h1-4,8-11H,5H2/t8-,9+,10-,11+.
What are the key properties of (1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
(1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene has a molecular weight of 158.20 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene is sourced from PubChem (CID 13467286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).