2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene

C27H18O3 — CID 162643851

IUPAC2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene
SMILESC1=C2COCC3=Cc4c(ccc5ccccc45)OC23Oc2ccc3ccccc3c21
InChIInChI=1S/C27H18O3/c1-3-7-21-17(5-1)9-11-25-23(21)13-19-15-28-16-20-14-24-22-8-4-2-6-18(22)10-12-26(24)30-27(19,20)29-25/h1-14H,15-16H2
InChIKeyQDIKHHSRDIKEID-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.97
Rot. Bonds

About 2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene

2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene (PubChem CID 162643851) has the molecular formula C27H18O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene.

Molecular Properties

Compound Name2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene
PubChem CID162643851
Molecular FormulaC27H18O3
Molecular Weight390.44 g/mol
Exact Mass390.13
IUPAC Name2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene
SMILESC1=C2COCC3=Cc4c(ccc5ccccc45)OC23Oc2ccc3ccccc3c21
InChIInChI=1S/C27H18O3/c1-3-7-21-17(5-1)9-11-25-23(21)13-19-15-28-16-20-14-24-22-8-4-2-6-18(22)10-12-26(24)30-27(19,20)29-25/h1-14H,15-16H2
InChIKeyQDIKHHSRDIKEID-UHFFFAOYSA-N
XLogP5.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene?
The IUPAC name of 2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene (CID 162643851) is 2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene.
What is the SMILES notation for 2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene?
The canonical SMILES for 2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene is C1=C2COCC3=Cc4c(ccc5ccccc45)OC23Oc2ccc3ccccc3c21.
What is the InChIKey of 2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene?
The InChIKey is QDIKHHSRDIKEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O3/c1-3-7-21-17(5-1)9-11-25-23(21)13-19-15-28-16-20-14-24-22-8-4-2-6-18(22)10-12-26(24)30-27(19,20)29-25/h1-14H,15-16H2.
What are the key properties of 2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene?
2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene has a molecular weight of 390.44 g/mol, XLogP of 5.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16,30-trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene is sourced from PubChem (CID 162643851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).