11-oxatetracyclo[6.4.1.04,13.010,12]trideca-1(13),2,4,6,8,10(12)-hexaene

C12H6O — CID 101202036

IUPAC11-oxatetracyclo[6.4.1.04,13.010,12]trideca-1(13),2,4,6,8,10(12)-hexaene
SMILESC1=Cc2c3c(cc4cccc1c24)O3
InChIInChI=1S/C12H6O/c1-2-7-4-5-9-11(7)8(3-1)6-10-12(9)13-10/h1-6H
InChIKeyATCRPUNRKCAQJJ-UHFFFAOYSA-N
MW166.18 g/mol
LogP3.43
Rot. Bonds

About 11-oxatetracyclo[6.4.1.04,13.010,12]trideca-1(13),2,4,6,8,10(12)-hexaene

11-oxatetracyclo[6.4.1.04,13.010,12]trideca-1(13),2,4,6,8,10(12)-hexaene (PubChem CID 101202036) has the molecular formula C12H6O and a molecular weight of 166.18 g/mol. Its IUPAC name is 11-oxatetracyclo[6.4.1.04,13.010,12]trideca-1(13),2,4,6,8,10(12)-hexaene.

Molecular Properties

Compound Name11-oxatetracyclo[6.4.1.04,13.010,12]trideca-1(13),2,4,6,8,10(12)-hexaene
PubChem CID101202036
Molecular FormulaC12H6O
Molecular Weight166.18 g/mol
Exact Mass166.04
IUPAC Name11-oxatetracyclo[6.4.1.04,13.010,12]trideca-1(13),2,4,6,8,10(12)-hexaene
SMILESC1=Cc2c3c(cc4cccc1c24)O3
InChIInChI=1S/C12H6O/c1-2-7-4-5-9-11(7)8(3-1)6-10-12(9)13-10/h1-6H
InChIKeyATCRPUNRKCAQJJ-UHFFFAOYSA-N
XLogP3.43
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 53.43
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 11-oxatetracyclo[6.4.1.04,13.010,12]trideca-1(13),2,4,6,8,10(12)-hexaene?
The IUPAC name of 11-oxatetracyclo[6.4.1.04,13.010,12]trideca-1(13),2,4,6,8,10(12)-hexaene (CID 101202036) is 11-oxatetracyclo[6.4.1.04,13.010,12]trideca-1(13),2,4,6,8,10(12)-hexaene.
What is the SMILES notation for 11-oxatetracyclo[6.4.1.04,13.010,12]trideca-1(13),2,4,6,8,10(12)-hexaene?
The canonical SMILES for 11-oxatetracyclo[6.4.1.04,13.010,12]trideca-1(13),2,4,6,8,10(12)-hexaene is C1=Cc2c3c(cc4cccc1c24)O3.
What is the InChIKey of 11-oxatetracyclo[6.4.1.04,13.010,12]trideca-1(13),2,4,6,8,10(12)-hexaene?
The InChIKey is ATCRPUNRKCAQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O/c1-2-7-4-5-9-11(7)8(3-1)6-10-12(9)13-10/h1-6H.
What are the key properties of 11-oxatetracyclo[6.4.1.04,13.010,12]trideca-1(13),2,4,6,8,10(12)-hexaene?
11-oxatetracyclo[6.4.1.04,13.010,12]trideca-1(13),2,4,6,8,10(12)-hexaene has a molecular weight of 166.18 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxatetracyclo[6.4.1.04,13.010,12]trideca-1(13),2,4,6,8,10(12)-hexaene is sourced from PubChem (CID 101202036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).