(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

C21H23NO4 — CID 10915200

IUPAC(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
SMILESCOc1cc2cc(c1OC)Oc1ccc(cc1)CC/C(N)=C/C(=O)CC2
InChIInChI=1S/C21H23NO4/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/h5-6,9-13H,3-4,7-8,22H2,1-2H3/b16-13-
InChIKeyKQYQMFALVQSWDQ-SSZFMOIBSA-N
MW353.42 g/mol
LogP3.79
Rot. Bonds2

About (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

(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 (PubChem CID 10915200) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10915200
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(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
SMILESCOc1cc2cc(c1OC)Oc1ccc(cc1)CC/C(N)=C/C(=O)CC2
InChIInChI=1S/C21H23NO4/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/h5-6,9-13H,3-4,7-8,22H2,1-2H3/b16-13-
InChIKeyKQYQMFALVQSWDQ-SSZFMOIBSA-N
XLogP3.79
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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
(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
(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
(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
4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 72945273
4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-ol
CID 45377506
3-methylcyclopent-2-en-1-one
CID 162114643
[(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10578706

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2cc(c1OC)Oc1ccc(cc1)CC/C(N)=C/C(=O)CC2.
What is the InChIKey of (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?
The InChIKey is KQYQMFALVQSWDQ-SSZFMOIBSA-N. The full InChI is InChI=1S/C21H23NO4/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/h5-6,9-13H,3-4,7-8,22H2,1-2H3/b16-13-.
What are the key properties of (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?
(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 has a molecular weight of 353.42 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10915200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).