(13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione

C23H20O4 — CID 24871419

IUPAC(13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione
SMILESCCCC[C@]12Cc3ccccc3C(O1)C1=C(O2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H20O4/c1-2-3-12-23-13-14-8-4-5-9-15(14)21(26-23)18-19(24)16-10-6-7-11-17(16)20(25)22(18)27-23/h4-11,21H,2-3,12-13H2,1H3/t21?,23-/m0/s1
InChIKeyAVEBNCKZKRRBEC-YANBTOMASA-N
MW360.41 g/mol
LogP4.55
Rot. Bonds3

About (13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione

(13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione (PubChem CID 24871419) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is (13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione.

Molecular Properties

Compound Name(13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione
PubChem CID24871419
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Name(13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione
SMILESCCCC[C@]12Cc3ccccc3C(O1)C1=C(O2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H20O4/c1-2-3-12-23-13-14-8-4-5-9-15(14)21(26-23)18-19(24)16-10-6-7-11-17(16)20(25)22(18)27-23/h4-11,21H,2-3,12-13H2,1H3/t21?,23-/m0/s1
InChIKeyAVEBNCKZKRRBEC-YANBTOMASA-N
XLogP4.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
CID 44419018
(1S,9S)-9-butyl-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11,13,15-pentaen-3-one
CID 49858487
(1S,13S)-13-butyl-17,18-dimethoxy-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione
CID 49858696
(1S,13S)-13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione
CID 49858881
(9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one
CID 24871420
[3-(3-Methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate
CID 11349448
(12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione
CID 53327798
(12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione
CID 53328724
(12S,17S)-15-methoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione
CID 53328725
2-(p-Tolyl)-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
CID 49775918
2-(2,4-dimethylphenyl)-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
CID 49775919
(1S,13R)-13-(4-methoxyphenyl)-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione
CID 49859218

Frequently Asked Questions

What is the IUPAC name of (13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione?
The IUPAC name of (13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione (CID 24871419) is (13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione.
What is the SMILES notation for (13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione?
The canonical SMILES for (13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione is CCCC[C@]12Cc3ccccc3C(O1)C1=C(O2)C(=O)c2ccccc2C1=O.
What is the InChIKey of (13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione?
The InChIKey is AVEBNCKZKRRBEC-YANBTOMASA-N. The full InChI is InChI=1S/C23H20O4/c1-2-3-12-23-13-14-8-4-5-9-15(14)21(26-23)18-19(24)16-10-6-7-11-17(16)20(25)22(18)27-23/h4-11,21H,2-3,12-13H2,1H3/t21?,23-/m0/s1.
What are the key properties of (13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione?
(13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione has a molecular weight of 360.41 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione is sourced from PubChem (CID 24871419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).