3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene

C26H18O2 — CID 66664615

IUPAC3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene
SMILESC1=CC2Oc3c(ccc4c3OC3C=Cc5ccccc5C43)C2c2ccccc21
InChIInChI=1S/C26H18O2/c1-3-7-17-15(5-1)9-13-21-23(17)19-11-12-20-24-18-8-4-2-6-16(18)10-14-22(24)28-26(20)25(19)27-21/h1-14,21-24H
InChIKeyCAHXRZRPIUYAIY-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.53
Rot. Bonds

About 3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene

3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene (PubChem CID 66664615) has the molecular formula C26H18O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene.

Molecular Properties

Compound Name3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene
PubChem CID66664615
Molecular FormulaC26H18O2
Molecular Weight362.43 g/mol
Exact Mass362.13
IUPAC Name3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene
SMILESC1=CC2Oc3c(ccc4c3OC3C=Cc5ccccc5C43)C2c2ccccc21
InChIInChI=1S/C26H18O2/c1-3-7-17-15(5-1)9-13-21-23(17)19-11-12-20-24-18-8-4-2-6-16(18)10-14-22(24)28-26(20)25(19)27-21/h1-14,21-24H
InChIKeyCAHXRZRPIUYAIY-UHFFFAOYSA-N
XLogP5.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene?
The IUPAC name of 3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene (CID 66664615) is 3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene.
What is the SMILES notation for 3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene?
The canonical SMILES for 3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene is C1=CC2Oc3c(ccc4c3OC3C=Cc5ccccc5C43)C2c2ccccc21.
What is the InChIKey of 3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene?
The InChIKey is CAHXRZRPIUYAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O2/c1-3-7-17-15(5-1)9-13-21-23(17)19-11-12-20-24-18-8-4-2-6-16(18)10-14-22(24)28-26(20)25(19)27-21/h1-14,21-24H.
What are the key properties of 3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene?
3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene has a molecular weight of 362.43 g/mol, XLogP of 5.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene is sourced from PubChem (CID 66664615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).