(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

C22H24O5 — CID 10992231

IUPAC(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
SMILESCO/C1=C/C(=O)CCc2ccc(cc2)Oc2cc(cc(OC)c2OC)CC1
InChIInChI=1S/C22H24O5/c1-24-19-11-7-16-12-20(25-2)22(26-3)21(13-16)27-18-9-5-15(6-10-18)4-8-17(23)14-19/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3/b19-14+
InChIKeyPUHXYUWAJNNZST-XMHGGMMESA-N
MW368.43 g/mol
LogP4.47
Rot. Bonds3

About (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

(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 (PubChem CID 10992231) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10992231
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(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
SMILESCO/C1=C/C(=O)CCc2ccc(cc2)Oc2cc(cc(OC)c2OC)CC1
InChIInChI=1S/C22H24O5/c1-24-19-11-7-16-12-20(25-2)22(26-3)21(13-16)27-18-9-5-15(6-10-18)4-8-17(23)14-19/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3/b19-14+
InChIKeyPUHXYUWAJNNZST-XMHGGMMESA-N
XLogP4.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione
CID 10948208
(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
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
4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one
CID 162904784
(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
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
[(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO/C1=C/C(=O)CCc2ccc(cc2)Oc2cc(cc(OC)c2OC)CC1.
What is the InChIKey of (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?
The InChIKey is PUHXYUWAJNNZST-XMHGGMMESA-N. The full InChI is InChI=1S/C22H24O5/c1-24-19-11-7-16-12-20(25-2)22(26-3)21(13-16)27-18-9-5-15(6-10-18)4-8-17(23)14-19/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3/b19-14+.
What are the key properties of (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?
(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 has a molecular weight of 368.43 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10992231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).