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

C21H24O4 — CID 72945273

IUPAC4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
SMILESCOc1cc2ccc1Oc1cc(ccc1OC)CCC(=O)CCCC2
InChIInChI=1S/C21H24O4/c1-23-18-11-8-16-7-10-17(22)6-4-3-5-15-9-12-19(20(13-15)24-2)25-21(18)14-16/h8-9,11-14H,3-7,10H2,1-2H3
InChIKeyVJIRQUUKRUTKNH-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.72
Rot. Bonds2

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

4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one (PubChem CID 72945273) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one.

Molecular Properties

Compound Name4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
PubChem CID72945273
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
SMILESCOc1cc2ccc1Oc1cc(ccc1OC)CCC(=O)CCCC2
InChIInChI=1S/C21H24O4/c1-23-18-11-8-16-7-10-17(22)6-4-3-5-15-9-12-19(20(13-15)24-2)25-21(18)14-16/h8-9,11-14H,3-7,10H2,1-2H3
InChIKeyVJIRQUUKRUTKNH-UHFFFAOYSA-N
XLogP4.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 10781274
4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one
CID 71734388
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
N-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine
CID 155555421
4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-ol
CID 45377506
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
6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene
CID 11802005
4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
CID 10663889
4,18-dimethoxy-N-(3-phenylpropyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
CID 155543182
5,12-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 15073818
N-[2-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
CID 155545680

Frequently Asked Questions

What is the IUPAC name of 4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one?
The IUPAC name of 4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one (CID 72945273) is 4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one.
What is the SMILES notation for 4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one?
The canonical SMILES for 4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one is COc1cc2ccc1Oc1cc(ccc1OC)CCC(=O)CCCC2.
What is the InChIKey of 4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one?
The InChIKey is VJIRQUUKRUTKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-23-18-11-8-16-7-10-17(22)6-4-3-5-15-9-12-19(20(13-15)24-2)25-21(18)14-16/h8-9,11-14H,3-7,10H2,1-2H3.
What are the key properties of 4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one?
4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one has a molecular weight of 340.42 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one is sourced from PubChem (CID 72945273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).