4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione

C21H22O5 — CID 10948208

IUPAC4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione
SMILESCOc1cc2cc(c1OC)Oc1ccc(cc1)CCC(=O)CC(=O)CC2
InChIInChI=1S/C21H22O5/c1-24-19-11-15-4-8-17(23)13-16(22)7-3-14-5-9-18(10-6-14)26-20(12-15)21(19)25-2/h5-6,9-12H,3-4,7-8,13H2,1-2H3
InChIKeyNZXBONGDYNBKGC-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.90
Rot. Bonds2

About 4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione

4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione (PubChem CID 10948208) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione.

Molecular Properties

Compound Name4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione
PubChem CID10948208
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione
SMILESCOc1cc2cc(c1OC)Oc1ccc(cc1)CCC(=O)CC(=O)CC2
InChIInChI=1S/C21H22O5/c1-24-19-11-15-4-8-17(23)13-16(22)7-3-14-5-9-18(10-6-14)26-20(12-15)21(19)25-2/h5-6,9-12H,3-4,7-8,13H2,1-2H3
InChIKeyNZXBONGDYNBKGC-UHFFFAOYSA-N
XLogP3.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(10E)-4,5,10-trimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),10,15,18-heptaen-12-one
CID 10992231
(11Z)-12-amino-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one
CID 10915200
4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 10781274
4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 72945273
(11E)-12-hydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one
CID 71658529
(3S,6S)-11-methoxy-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaene-5,21-dione
CID 10882303
17-amino-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-one
CID 10687520
4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol
CID 15894571
4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-ol
CID 45377506
4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 10759713
(11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one
CID 71658799
(12R,25S)-4,5,20,31-tetramethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-30-ol
CID 162943306

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione?
The IUPAC name of 4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione (CID 10948208) is 4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione.
What is the SMILES notation for 4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione?
The canonical SMILES for 4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione is COc1cc2cc(c1OC)Oc1ccc(cc1)CCC(=O)CC(=O)CC2.
What is the InChIKey of 4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione?
The InChIKey is NZXBONGDYNBKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-24-19-11-15-4-8-17(23)13-16(22)7-3-14-5-9-18(10-6-14)26-20(12-15)21(19)25-2/h5-6,9-12H,3-4,7-8,13H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione?
4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione has a molecular weight of 354.40 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione is sourced from PubChem (CID 10948208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).