8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

C30H22O2 — CID 118153192

IUPAC8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESCCc1ccc2cc3oc4cc5c(cc4c3cc2c1)oc1cc2ccc(CC)cc2cc15
InChIInChI=1S/C30H22O2/c1-3-17-5-7-19-13-27-23(11-21(19)9-17)25-15-30-26(16-29(25)31-27)24-12-22-10-18(4-2)6-8-20(22)14-28(24)32-30/h5-16H,3-4H2,1-2H3
InChIKeyXDWHDXVDIMFPHF-UHFFFAOYSA-N
MW414.50 g/mol
LogP8.92
Rot. Bonds2

About 8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (PubChem CID 118153192) has the molecular formula C30H22O2 and a molecular weight of 414.50 g/mol. Its IUPAC name is 8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
PubChem CID118153192
Molecular FormulaC30H22O2
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Name8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESCCc1ccc2cc3oc4cc5c(cc4c3cc2c1)oc1cc2ccc(CC)cc2cc15
InChIInChI=1S/C30H22O2/c1-3-17-5-7-19-13-27-23(11-21(19)9-17)25-15-30-26(16-29(25)31-27)24-12-22-10-18(4-2)6-8-20(22)14-28(24)32-30/h5-16H,3-4H2,1-2H3
InChIKeyXDWHDXVDIMFPHF-UHFFFAOYSA-N
XLogP8.92
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (CID 118153192) is 8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is CCc1ccc2cc3oc4cc5c(cc4c3cc2c1)oc1cc2ccc(CC)cc2cc15.
What is the InChIKey of 8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The InChIKey is XDWHDXVDIMFPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O2/c1-3-17-5-7-19-13-27-23(11-21(19)9-17)25-15-30-26(16-29(25)31-27)24-12-22-10-18(4-2)6-8-20(22)14-28(24)32-30/h5-16H,3-4H2,1-2H3.
What are the key properties of 8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene has a molecular weight of 414.50 g/mol, XLogP of 8.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 118153192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).