15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate

C22H16O3 — CID 127045000

IUPAC15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate
SMILESO=C(OCC12C=CC(O1)c1cc3ccccc3cc12)c1ccccc1
InChIInChI=1S/C22H16O3/c23-21(15-6-2-1-3-7-15)24-14-22-11-10-20(25-22)18-12-16-8-4-5-9-17(16)13-19(18)22/h1-13,20H,14H2
InChIKeyAXQHQTBUMTZQFK-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.53
Rot. Bonds3

About 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate

15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate (PubChem CID 127045000) has the molecular formula C22H16O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate.

Molecular Properties

Compound Name15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate
PubChem CID127045000
Molecular FormulaC22H16O3
Molecular Weight328.37 g/mol
Exact Mass328.11
IUPAC Name15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate
SMILESO=C(OCC12C=CC(O1)c1cc3ccccc3cc12)c1ccccc1
InChIInChI=1S/C22H16O3/c23-21(15-6-2-1-3-7-15)24-14-22-11-10-20(25-22)18-12-16-8-4-5-9-17(16)13-19(18)22/h1-13,20H,14H2
InChIKeyAXQHQTBUMTZQFK-UHFFFAOYSA-N
XLogP4.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.53
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 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate?
The IUPAC name of 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate (CID 127045000) is 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate.
What is the SMILES notation for 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate?
The canonical SMILES for 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate is O=C(OCC12C=CC(O1)c1cc3ccccc3cc12)c1ccccc1.
What is the InChIKey of 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate?
The InChIKey is AXQHQTBUMTZQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3/c23-21(15-6-2-1-3-7-15)24-14-22-11-10-20(25-22)18-12-16-8-4-5-9-17(16)13-19(18)22/h1-13,20H,14H2.
What are the key properties of 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate?
15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate has a molecular weight of 328.37 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-1-ylmethyl benzoate is sourced from PubChem (CID 127045000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).