27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione

C28H14O4 — CID 14969318

IUPAC27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione
SMILESO=C1c2ccccc2C23OOC4(c5ccccc5C(=O)c5cccc2c54)c2cccc1c23
InChIInChI=1S/C28H14O4/c29-25-15-7-1-3-11-19(15)27-21-13-6-10-18-24(21)28(32-31-27,22-14-5-9-17(25)23(22)27)20-12-4-2-8-16(20)26(18)30/h1-14H
InChIKeyYROHSRONVDVSQJ-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.63
Rot. Bonds

About 27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione

27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione (PubChem CID 14969318) has the molecular formula C28H14O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione.

Molecular Properties

Compound Name27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione
PubChem CID14969318
Molecular FormulaC28H14O4
Molecular Weight414.42 g/mol
Exact Mass414.09
IUPAC Name27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione
SMILESO=C1c2ccccc2C23OOC4(c5ccccc5C(=O)c5cccc2c54)c2cccc1c23
InChIInChI=1S/C28H14O4/c29-25-15-7-1-3-11-19(15)27-21-13-6-10-18-24(21)28(32-31-27,22-14-5-9-17(25)23(22)27)20-12-4-2-8-16(20)26(18)30/h1-14H
InChIKeyYROHSRONVDVSQJ-UHFFFAOYSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 132991801
CID 132991801
12,23-di(propan-2-yl)-29,30-dioxaoctacyclo[14.10.2.21,8.02,7.08,28.09,14.019,27.021,26]triaconta-2,4,6,9(14),10,12,16(28),17,19(27),21(26),22,24-dodecaene-15,20-dione
CID 101228418
2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one
CID 20575266
CID 175876286
CID 175876286
5-hydroxy-5-methylspiro[1,2,4-trioxolane-3,10'-anthracene]-9'-one
CID 139246405
3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate
CID 139246404
10-benzyl-10-hydroxyanthracen-9-one
CID 12660749
10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one
CID 134937659
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 67824005
CID 67824005
lithium;anthracene-9,10-dione;hydride
CID 174683199
CID 66807709
CID 66807709

Frequently Asked Questions

What is the IUPAC name of 27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione?
The IUPAC name of 27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione (CID 14969318) is 27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione.
What is the SMILES notation for 27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione?
The canonical SMILES for 27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione is O=C1c2ccccc2C23OOC4(c5ccccc5C(=O)c5cccc2c54)c2cccc1c23.
What is the InChIKey of 27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione?
The InChIKey is YROHSRONVDVSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14O4/c29-25-15-7-1-3-11-19(15)27-21-13-6-10-18-24(21)28(32-31-27,22-14-5-9-17(25)23(22)27)20-12-4-2-8-16(20)26(18)30/h1-14H.
What are the key properties of 27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione?
27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione has a molecular weight of 414.42 g/mol, XLogP of 4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione is sourced from PubChem (CID 14969318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).