(5,20-dimethyl-15,18-dioxo-19-oxapentacyclo[11.4.3.01,13.02,10.05,9]icos-11-en-6-yl) acetate

C23H30O5 — CID 628784

IUPAC(5,20-dimethyl-15,18-dioxo-19-oxapentacyclo[11.4.3.01,13.02,10.05,9]icos-11-en-6-yl) acetate
SMILESCC(=O)OC1CCC2C3C=CC45CC(=O)CCC4(C(=O)OC5C)C3CCC12C
InChIInChI=1S/C23H30O5/c1-13-22-10-7-16-17-4-5-19(28-14(2)24)21(17,3)9-8-18(16)23(22,20(26)27-13)11-6-15(25)12-22/h7,10,13,16-19H,4-6,8-9,11-12H2,1-3H3
InChIKeyNBAQPMWAMXHTCG-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.60
Rot. Bonds1

About (5,20-dimethyl-15,18-dioxo-19-oxapentacyclo[11.4.3.01,13.02,10.05,9]icos-11-en-6-yl) acetate

(5,20-dimethyl-15,18-dioxo-19-oxapentacyclo[11.4.3.01,13.02,10.05,9]icos-11-en-6-yl) acetate (PubChem CID 628784) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is (5,20-dimethyl-15,18-dioxo-19-oxapentacyclo[11.4.3.01,13.02,10.05,9]icos-11-en-6-yl) acetate.

Molecular Properties

Compound Name(5,20-dimethyl-15,18-dioxo-19-oxapentacyclo[11.4.3.01,13.02,10.05,9]icos-11-en-6-yl) acetate
PubChem CID628784
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name(5,20-dimethyl-15,18-dioxo-19-oxapentacyclo[11.4.3.01,13.02,10.05,9]icos-11-en-6-yl) acetate
SMILESCC(=O)OC1CCC2C3C=CC45CC(=O)CCC4(C(=O)OC5C)C3CCC12C
InChIInChI=1S/C23H30O5/c1-13-22-10-7-16-17-4-5-19(28-14(2)24)21(17,3)9-8-18(16)23(22,20(26)27-13)11-6-15(25)12-22/h7,10,13,16-19H,4-6,8-9,11-12H2,1-3H3
InChIKeyNBAQPMWAMXHTCG-UHFFFAOYSA-N
XLogP3.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,20-dimethyl-15,18-dioxo-19-oxapentacyclo[11.4.3.01,13.02,10.05,9]icos-11-en-6-yl) acetate?
The IUPAC name of (5,20-dimethyl-15,18-dioxo-19-oxapentacyclo[11.4.3.01,13.02,10.05,9]icos-11-en-6-yl) acetate (CID 628784) is (5,20-dimethyl-15,18-dioxo-19-oxapentacyclo[11.4.3.01,13.02,10.05,9]icos-11-en-6-yl) acetate.
What is the SMILES notation for (5,20-dimethyl-15,18-dioxo-19-oxapentacyclo[11.4.3.01,13.02,10.05,9]icos-11-en-6-yl) acetate?
The canonical SMILES for (5,20-dimethyl-15,18-dioxo-19-oxapentacyclo[11.4.3.01,13.02,10.05,9]icos-11-en-6-yl) acetate is CC(=O)OC1CCC2C3C=CC45CC(=O)CCC4(C(=O)OC5C)C3CCC12C.
What is the InChIKey of (5,20-dimethyl-15,18-dioxo-19-oxapentacyclo[11.4.3.01,13.02,10.05,9]icos-11-en-6-yl) acetate?
The InChIKey is NBAQPMWAMXHTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-13-22-10-7-16-17-4-5-19(28-14(2)24)21(17,3)9-8-18(16)23(22,20(26)27-13)11-6-15(25)12-22/h7,10,13,16-19H,4-6,8-9,11-12H2,1-3H3.
What are the key properties of (5,20-dimethyl-15,18-dioxo-19-oxapentacyclo[11.4.3.01,13.02,10.05,9]icos-11-en-6-yl) acetate?
(5,20-dimethyl-15,18-dioxo-19-oxapentacyclo[11.4.3.01,13.02,10.05,9]icos-11-en-6-yl) acetate has a molecular weight of 386.49 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,20-dimethyl-15,18-dioxo-19-oxapentacyclo[11.4.3.01,13.02,10.05,9]icos-11-en-6-yl) acetate is sourced from PubChem (CID 628784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).