13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C28H20O — CID 102516616

IUPAC13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESCc1cccc(C2c3ccc4ccccc4c3Oc3c2ccc2ccccc32)c1
InChIInChI=1S/C28H20O/c1-18-7-6-10-21(17-18)26-24-15-13-19-8-2-4-11-22(19)27(24)29-28-23-12-5-3-9-20(23)14-16-25(26)28/h2-17,26H,1H3
InChIKeyTZGCBGWUSPWUGC-UHFFFAOYSA-N
MW372.47 g/mol
LogP7.59
Rot. Bonds1

About 13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 102516616) has the molecular formula C28H20O and a molecular weight of 372.47 g/mol. Its IUPAC name is 13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID102516616
Molecular FormulaC28H20O
Molecular Weight372.47 g/mol
Exact Mass372.15
IUPAC Name13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESCc1cccc(C2c3ccc4ccccc4c3Oc3c2ccc2ccccc32)c1
InChIInChI=1S/C28H20O/c1-18-7-6-10-21(17-18)26-24-15-13-19-8-2-4-11-22(19)27(24)29-28-23-12-5-3-9-20(23)14-16-25(26)28/h2-17,26H,1H3
InChIKeyTZGCBGWUSPWUGC-UHFFFAOYSA-N
XLogP7.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 102516616) is 13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is Cc1cccc(C2c3ccc4ccccc4c3Oc3c2ccc2ccccc32)c1.
What is the InChIKey of 13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is TZGCBGWUSPWUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O/c1-18-7-6-10-21(17-18)26-24-15-13-19-8-2-4-11-22(19)27(24)29-28-23-12-5-3-9-20(23)14-16-25(26)28/h2-17,26H,1H3.
What are the key properties of 13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 372.47 g/mol, XLogP of 7.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 102516616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).