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

C25H26O7 — CID 155516833

IUPAC2-[[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
SMILESCC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(OCC(=O)O)cccc5OC431)C2=O
InChIInChI=1S/C25H26O7/c1-13(2)8-9-24-22(29)14-10-15-21(28)20-16(30-12-19(26)27)6-5-7-17(20)31-25(15,24)18(11-14)23(3,4)32-24/h5-8,10,14,18H,9,11-12H2,1-4H3,(H,26,27)
InChIKeyGIBGUJDXCZLDBA-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.51
Rot. Bonds5

About 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

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 (PubChem CID 155516833) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID155516833
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name2-[[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
SMILESCC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(OCC(=O)O)cccc5OC431)C2=O
InChIInChI=1S/C25H26O7/c1-13(2)8-9-24-22(29)14-10-15-21(28)20-16(30-12-19(26)27)6-5-7-17(20)31-25(15,24)18(11-14)23(3,4)32-24/h5-8,10,14,18H,9,11-12H2,1-4H3,(H,26,27)
InChIKeyGIBGUJDXCZLDBA-UHFFFAOYSA-N
XLogP3.51
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(OCC(=O)O)cccc5OC431)C2=O.
What is the InChIKey of 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?
The InChIKey is GIBGUJDXCZLDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O7/c1-13(2)8-9-24-22(29)14-10-15-21(28)20-16(30-12-19(26)27)6-5-7-17(20)31-25(15,24)18(11-14)23(3,4)32-24/h5-8,10,14,18H,9,11-12H2,1-4H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 438.48 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155516833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).