1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione

C19H22O3 — CID 5314146

IUPAC1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione
SMILESCOC12CCC(CC1)C1=C2C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C19H22O3/c1-22-19-8-6-12(7-9-19)15-16(19)18(21)14-11-4-2-10(3-5-11)13(14)17(15)20/h2,4,10-14H,3,5-9H2,1H3
InChIKeyLZZKLFJNTPSFAW-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.85
Rot. Bonds1

About 1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione

1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione (PubChem CID 5314146) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione.

Molecular Properties

Compound Name1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione
PubChem CID5314146
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione
SMILESCOC12CCC(CC1)C1=C2C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C19H22O3/c1-22-19-8-6-12(7-9-19)15-16(19)18(21)14-11-4-2-10(3-5-11)13(14)17(15)20/h2,4,10-14H,3,5-9H2,1H3
InChIKeyLZZKLFJNTPSFAW-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione with MolForge

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Related Compounds

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CID 341704
1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone
CID 117251
(1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
CID 10943931
(4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
CID 12783257
(8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one
CID 56992095
1,3-Bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one
CID 70397395
(8R,9S,10R,13R,14S,17S)-17-methoxy-17-methyl-13-propan-2-yl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CID 154694686
(8R,9S,10R,13S,14S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one
CID 173303173
1-Methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione
CID 5314174
1-Hydroxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione
CID 5314186
1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
CID 55250430
1-[(1S,2S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
CID 92256643

Frequently Asked Questions

What is the IUPAC name of 1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione?
The IUPAC name of 1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione (CID 5314146) is 1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione.
What is the SMILES notation for 1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione?
The canonical SMILES for 1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione is COC12CCC(CC1)C1=C2C(=O)C2C3C=CC(CC3)C2C1=O.
What is the InChIKey of 1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione?
The InChIKey is LZZKLFJNTPSFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-22-19-8-6-12(7-9-19)15-16(19)18(21)14-11-4-2-10(3-5-11)13(14)17(15)20/h2,4,10-14H,3,5-9H2,1H3.
What are the key properties of 1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione?
1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione has a molecular weight of 298.38 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione is sourced from PubChem (CID 5314146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).