2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone

C28H12O6 — CID 89354896

IUPAC2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
SMILESO=c1c2ccccc2c(=O)c2c1ccc1oc3c(ccc4c(=O)c5ccccc5c(=O)c43)oc12
InChIInChI=1S/C28H12O6/c29-23-13-5-1-3-7-15(13)25(31)21-17(23)9-11-19-27(21)33-20-12-10-18-22(28(20)34-19)26(32)16-8-4-2-6-14(16)24(18)30/h1-12H
InChIKeyPAZDDZCUFCQEQZ-UHFFFAOYSA-N
MW444.40 g/mol
LogP4.67
Rot. Bonds

About 2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone

2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone (PubChem CID 89354896) has the molecular formula C28H12O6 and a molecular weight of 444.40 g/mol. Its IUPAC name is 2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone.

Molecular Properties

Compound Name2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
PubChem CID89354896
Molecular FormulaC28H12O6
Molecular Weight444.40 g/mol
Exact Mass444.06
IUPAC Name2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
SMILESO=c1c2ccccc2c(=O)c2c1ccc1oc3c(ccc4c(=O)c5ccccc5c(=O)c43)oc12
InChIInChI=1S/C28H12O6/c29-23-13-5-1-3-7-15(13)25(31)21-17(23)9-11-19-27(21)33-20-12-10-18-22(28(20)34-19)26(32)16-8-4-2-6-14(16)24(18)30/h1-12H
InChIKeyPAZDDZCUFCQEQZ-UHFFFAOYSA-N
XLogP4.67
TPSA94.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone?
The IUPAC name of 2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone (CID 89354896) is 2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone.
What is the SMILES notation for 2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone?
The canonical SMILES for 2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone is O=c1c2ccccc2c(=O)c2c1ccc1oc3c(ccc4c(=O)c5ccccc5c(=O)c43)oc12.
What is the InChIKey of 2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone?
The InChIKey is PAZDDZCUFCQEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12O6/c29-23-13-5-1-3-7-15(13)25(31)21-17(23)9-11-19-27(21)33-20-12-10-18-22(28(20)34-19)26(32)16-8-4-2-6-14(16)24(18)30/h1-12H.
What are the key properties of 2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone?
2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone has a molecular weight of 444.40 g/mol, XLogP of 4.67, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone is sourced from PubChem (CID 89354896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).