5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene

C28H18O4 — CID 53382046

IUPAC5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene
SMILESCOc1ccc2oc3cccc4c5c(OC)ccc6oc7ccccc7c(c65)c(c2c1)c34
InChIInChI=1S/C28H18O4/c1-29-15-10-11-20-18(14-15)27-25-17(7-5-9-22(25)32-20)24-21(30-2)12-13-23-28(24)26(27)16-6-3-4-8-19(16)31-23/h3-14H,1-2H3
InChIKeyNFCXYNNJQLJAPS-UHFFFAOYSA-N
MW418.45 g/mol
LogP7.81
Rot. Bonds2

About 5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene

5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene (PubChem CID 53382046) has the molecular formula C28H18O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene.

Molecular Properties

Compound Name5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene
PubChem CID53382046
Molecular FormulaC28H18O4
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Name5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene
SMILESCOc1ccc2oc3cccc4c5c(OC)ccc6oc7ccccc7c(c65)c(c2c1)c34
InChIInChI=1S/C28H18O4/c1-29-15-10-11-20-18(14-15)27-25-17(7-5-9-22(25)32-20)24-21(30-2)12-13-23-28(24)26(27)16-6-3-4-8-19(16)31-23/h3-14H,1-2H3
InChIKeyNFCXYNNJQLJAPS-UHFFFAOYSA-N
XLogP7.81
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene with MolForge

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Related Compounds

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CID 676288
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Frequently Asked Questions

What is the IUPAC name of 5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene?
The IUPAC name of 5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene (CID 53382046) is 5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene.
What is the SMILES notation for 5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene?
The canonical SMILES for 5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene is COc1ccc2oc3cccc4c5c(OC)ccc6oc7ccccc7c(c65)c(c2c1)c34.
What is the InChIKey of 5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene?
The InChIKey is NFCXYNNJQLJAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O4/c1-29-15-10-11-20-18(14-15)27-25-17(7-5-9-22(25)32-20)24-21(30-2)12-13-23-28(24)26(27)16-6-3-4-8-19(16)31-23/h3-14H,1-2H3.
What are the key properties of 5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene?
5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene has a molecular weight of 418.45 g/mol, XLogP of 7.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,16-dimethoxy-9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene is sourced from PubChem (CID 53382046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).