(11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one

C21H22O4 — CID 71658799

IUPAC(11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one
SMILESCO/C1=C\C(=O)CCc2cc(OC)cc(c2)Oc2ccc(cc2)CC1
InChIInChI=1S/C21H22O4/c1-23-19-10-6-15-4-8-18(9-5-15)25-21-12-16(3-7-17(22)13-19)11-20(14-21)24-2/h4-5,8-9,11-14H,3,6-7,10H2,1-2H3/b19-13-
InChIKeyAWWQEQKBBNXGGQ-UYRXBGFRSA-N
MW338.40 g/mol
LogP4.47
Rot. Bonds2

About (11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one

(11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one (PubChem CID 71658799) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one.

Molecular Properties

Compound Name(11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one
PubChem CID71658799
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one
SMILESCO/C1=C\C(=O)CCc2cc(OC)cc(c2)Oc2ccc(cc2)CC1
InChIInChI=1S/C21H22O4/c1-23-19-10-6-15-4-8-18(9-5-15)25-21-12-16(3-7-17(22)13-19)11-20(14-21)24-2/h4-5,8-9,11-14H,3,6-7,10H2,1-2H3/b19-13-
InChIKeyAWWQEQKBBNXGGQ-UYRXBGFRSA-N
XLogP4.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one with MolForge

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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
(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
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
4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 10781274
3,6-dimethoxy-1,2-dihydronaphthalene
CID 13364263
3-methylcyclopent-2-en-1-one
CID 162114643
(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
6-methoxy-13-(methoxymethyl)tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene
CID 102246905
19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol
CID 11004659
3-(3-fluoro-5-methoxyphenyl)cyclopent-2-en-1-one
CID 131166122
3,8-dimethoxy-5-methyl-1,2-dihydrophenanthridin-6-one
CID 170746159
5-methoxy-2,6-dihydro-1H-pyridin-3-one
CID 13353227

Frequently Asked Questions

What is the IUPAC name of (11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one?
The IUPAC name of (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) is (11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one.
What is the SMILES notation for (11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one?
The canonical SMILES for (11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one is CO/C1=C\C(=O)CCc2cc(OC)cc(c2)Oc2ccc(cc2)CC1.
What is the InChIKey of (11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one?
The InChIKey is AWWQEQKBBNXGGQ-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H22O4/c1-23-19-10-6-15-4-8-18(9-5-15)25-21-12-16(3-7-17(22)13-19)11-20(14-21)24-2/h4-5,8-9,11-14H,3,6-7,10H2,1-2H3/b19-13-.
What are the key properties of (11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one?
(11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one has a molecular weight of 338.40 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-5,12-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one is sourced from PubChem (CID 71658799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).