2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione

C25H30O4 — CID 123878461

IUPAC2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione
SMILESCC(C)=CCC1(C)C2C(=O)c3ccccc3OC23C2CC(C)C(=O)C13OC2(C)C
InChIInChI=1S/C25H30O4/c1-14(2)11-12-23(6)20-19(26)16-9-7-8-10-17(16)28-24(20)18-13-15(3)21(27)25(23,24)29-22(18,4)5/h7-11,15,18,20H,12-13H2,1-6H3
InChIKeyNWTYUKUXIRSXNQ-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.77
Rot. Bonds2

About 2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione

2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione (PubChem CID 123878461) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione.

Molecular Properties

Compound Name2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione
PubChem CID123878461
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione
SMILESCC(C)=CCC1(C)C2C(=O)c3ccccc3OC23C2CC(C)C(=O)C13OC2(C)C
InChIInChI=1S/C25H30O4/c1-14(2)11-12-23(6)20-19(26)16-9-7-8-10-17(16)28-24(20)18-13-15(3)21(27)25(23,24)29-22(18,4)5/h7-11,15,18,20H,12-13H2,1-6H3
InChIKeyNWTYUKUXIRSXNQ-UHFFFAOYSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-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

12,17,17-trimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 44551530
5-hydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
CID 54580027
8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione
CID 123980464
6-hydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
CID 52916109
7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
CID 46909958
2-[[17,17-dimethyl-15-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraen-8-yl]oxy]acetic acid
CID 155516833
8-hydroxy-13-methoxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 73019072
3-chloro-2,2-dimethyl-3H-chromen-4-one
CID 12531632
2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one
CID 23465628
(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal
CID 118737825
(1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione
CID 57395741
(1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one
CID 11832758

Frequently Asked Questions

What is the IUPAC name of 2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione?
The IUPAC name of 2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione (CID 123878461) is 2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione.
What is the SMILES notation for 2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione?
The canonical SMILES for 2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione is CC(C)=CCC1(C)C2C(=O)c3ccccc3OC23C2CC(C)C(=O)C13OC2(C)C.
What is the InChIKey of 2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione?
The InChIKey is NWTYUKUXIRSXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4/c1-14(2)11-12-23(6)20-19(26)16-9-7-8-10-17(16)28-24(20)18-13-15(3)21(27)25(23,24)29-22(18,4)5/h7-11,15,18,20H,12-13H2,1-6H3.
What are the key properties of 2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione?
2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione has a molecular weight of 394.51 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione is sourced from PubChem (CID 123878461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).