17-oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene

C22H14O — CID 15629705

IUPAC17-oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene
SMILESC1=CC2OC2c2c1ccc1cc3c(ccc4ccccc43)cc21
InChIInChI=1S/C22H14O/c1-2-4-17-13(3-1)5-7-15-12-19-16(11-18(15)17)8-6-14-9-10-20-22(23-20)21(14)19/h1-12,20,22H
InChIKeyKRMRQHCFOIRUMJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP5.61
Rot. Bonds

About 17-oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene

17-oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene (PubChem CID 15629705) has the molecular formula C22H14O and a molecular weight of 294.35 g/mol. Its IUPAC name is 17-oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene.

Molecular Properties

Compound Name17-oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene
PubChem CID15629705
Molecular FormulaC22H14O
Molecular Weight294.35 g/mol
Exact Mass294.10
IUPAC Name17-oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene
SMILESC1=CC2OC2c2c1ccc1cc3c(ccc4ccccc43)cc21
InChIInChI=1S/C22H14O/c1-2-4-17-13(3-1)5-7-15-12-19-16(11-18(15)17)8-6-14-9-10-20-22(23-20)21(14)19/h1-12,20,22H
InChIKeyKRMRQHCFOIRUMJ-UHFFFAOYSA-N
XLogP5.61
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.35
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene?
The IUPAC name of 17-oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene (CID 15629705) is 17-oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene.
What is the SMILES notation for 17-oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene?
The canonical SMILES for 17-oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene is C1=CC2OC2c2c1ccc1cc3c(ccc4ccccc43)cc21.
What is the InChIKey of 17-oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene?
The InChIKey is KRMRQHCFOIRUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O/c1-2-4-17-13(3-1)5-7-15-12-19-16(11-18(15)17)8-6-14-9-10-20-22(23-20)21(14)19/h1-12,20,22H.
What are the key properties of 17-oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene?
17-oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene has a molecular weight of 294.35 g/mol, XLogP of 5.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-oxahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),19,22-decaene is sourced from PubChem (CID 15629705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).