1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione

C20H22O4 — CID 85289916

IUPAC1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione
SMILESCC(C)C1=CC=C2C3(C)CCC4=C(COC4=O)C3CC3OC23C1=O
InChIInChI=1S/C20H22O4/c1-10(2)11-4-5-15-19(3)7-6-12-13(9-23-18(12)22)14(19)8-16-20(15,24-16)17(11)21/h4-5,10,14,16H,6-9H2,1-3H3
InChIKeyLCQNGHLXTRLAHE-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.89
Rot. Bonds1

About 1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione

1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione (PubChem CID 85289916) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione.

Molecular Properties

Compound Name1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione
PubChem CID85289916
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione
SMILESCC(C)C1=CC=C2C3(C)CCC4=C(COC4=O)C3CC3OC23C1=O
InChIInChI=1S/C20H22O4/c1-10(2)11-4-5-15-19(3)7-6-12-13(9-23-18(12)22)14(19)8-16-20(15,24-16)17(11)21/h4-5,10,14,16H,6-9H2,1-3H3
InChIKeyLCQNGHLXTRLAHE-UHFFFAOYSA-N
XLogP2.89
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione with MolForge

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Related Compounds

(1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one
CID 52945797
(3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
CID 129316593
[(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium
CID 163989771
(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CID 46868279
(1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
CID 89249934
(1S,2S,4S,5S,7S,9S,11S)-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione
CID 51340235
(3bR,9bR)-8-hydroxy-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 163006746
(1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one
CID 144758203
(1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione
CID 142913667
(1S,2S,4S,5S,7R,9S,11S)-1,8-dimethyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 121297651
8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 5589
(1S,2S,4R,5S,7S,8R,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 24862939

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione?
The IUPAC name of 1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione (CID 85289916) is 1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione.
What is the SMILES notation for 1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione?
The canonical SMILES for 1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione is CC(C)C1=CC=C2C3(C)CCC4=C(COC4=O)C3CC3OC23C1=O.
What is the InChIKey of 1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione?
The InChIKey is LCQNGHLXTRLAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-10(2)11-4-5-15-19(3)7-6-12-13(9-23-18(12)22)14(19)8-16-20(15,24-16)17(11)21/h4-5,10,14,16H,6-9H2,1-3H3.
What are the key properties of 1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione?
1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione has a molecular weight of 326.39 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione is sourced from PubChem (CID 85289916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).