6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione

C21H26O3 — CID 628404

IUPAC6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione
SMILESCC1OC(=O)C23CC=C4C(CCC5=CC(=O)CCC54C)C2CCC13
InChIInChI=1S/C21H26O3/c1-12-16-5-6-18-15-4-3-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)19(23)24-12/h8,11-12,15-16,18H,3-7,9-10H2,1-2H3
InChIKeyIKHUQIDIYUBXDL-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.98
Rot. Bonds

About 6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione

6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione (PubChem CID 628404) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione.

Molecular Properties

Compound Name6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione
PubChem CID628404
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione
SMILESCC1OC(=O)C23CC=C4C(CCC5=CC(=O)CCC54C)C2CCC13
InChIInChI=1S/C21H26O3/c1-12-16-5-6-18-15-4-3-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)19(23)24-12/h8,11-12,15-16,18H,3-7,9-10H2,1-2H3
InChIKeyIKHUQIDIYUBXDL-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione with MolForge

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Related Compounds

(8S,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125034741
acetyl 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 90980285
(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933
(8S,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 10990545
(14S,17R)-17-hydroxy-17-(1-hydroxyethenyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026681
(8S,10S,13S,14S,17S)-17-[2-chloro-1-(hydroxymethoxy)ethenyl]-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57186090
[(8S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate
CID 70608098
17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 75021372
[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 146633442
16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 77430538
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271735
(10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174178210

Frequently Asked Questions

What is the IUPAC name of 6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione?
The IUPAC name of 6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione (CID 628404) is 6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione.
What is the SMILES notation for 6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione?
The canonical SMILES for 6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione is CC1OC(=O)C23CC=C4C(CCC5=CC(=O)CCC54C)C2CCC13.
What is the InChIKey of 6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione?
The InChIKey is IKHUQIDIYUBXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-12-16-5-6-18-15-4-3-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)19(23)24-12/h8,11-12,15-16,18H,3-7,9-10H2,1-2H3.
What are the key properties of 6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione?
6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione has a molecular weight of 326.44 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione is sourced from PubChem (CID 628404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).