ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

C20H26O2 — CID 90841573

IUPACethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESCC.CC.COc1ccc2c(c1)C(=O)c1ccccc1CC2
InChIInChI=1S/C16H14O2.2C2H6/c1-18-13-9-8-12-7-6-11-4-2-3-5-14(11)16(17)15(12)10-13;2*1-2/h2-5,8-10H,6-7H2,1H3;2*1-2H3
InChIKeyVHJTZZNWTFHFLX-UHFFFAOYSA-N
MW298.43 g/mol
LogP5.08
Rot. Bonds1

About ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (PubChem CID 90841573) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one.

Molecular Properties

Compound Nameethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
PubChem CID90841573
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Nameethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESCC.CC.COc1ccc2c(c1)C(=O)c1ccccc1CC2
InChIInChI=1S/C16H14O2.2C2H6/c1-18-13-9-8-12-7-6-11-4-2-3-5-14(11)16(17)15(12)10-13;2*1-2/h2-5,8-10H,6-7H2,1H3;2*1-2H3
InChIKeyVHJTZZNWTFHFLX-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one with MolForge

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Related Compounds

5-bromo-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 59272320
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
(3Z)-5-methoxy-3-(6-methoxy-2,3-dihydroinden-1-ylidene)-1,2-dihydroindene
CID 125266195
5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 22337735
7-methoxy-10H-phenanthren-9-one
CID 135042116
9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 10032005
8-methoxy-6H-benzo[c][1]benzothiepin-11-one
CID 125471407
2-(furan-2-ylmethylidene)-7-methoxy-3,4-dihydronaphthalen-1-one
CID 67619456
2-methoxy-9H-thioxanthene 10-oxide
CID 640900
13-methoxyhexacyclo[7.7.7.01,9.02,7.011,16.017,22]tricosa-2,4,6,11(16),12,14,17,19,21-nonaen-8-one
CID 14874013
2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one
CID 3567357
2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one
CID 130407306

Frequently Asked Questions

What is the IUPAC name of ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The IUPAC name of ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (CID 90841573) is ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one.
What is the SMILES notation for ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The canonical SMILES for ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is CC.CC.COc1ccc2c(c1)C(=O)c1ccccc1CC2.
What is the InChIKey of ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The InChIKey is VHJTZZNWTFHFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2.2C2H6/c1-18-13-9-8-12-7-6-11-4-2-3-5-14(11)16(17)15(12)10-13;2*1-2/h2-5,8-10H,6-7H2,1H3;2*1-2H3.
What are the key properties of ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one has a molecular weight of 298.43 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is sourced from PubChem (CID 90841573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).