5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one

C18H20O4 — CID 22815816

IUPAC5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
SMILESC=CCC1=C(C)[C@@H](OC2OC(=O)C3C4=CCC(C4)C23)CC1=O
InChIInChI=1S/C18H20O4/c1-3-4-12-9(2)14(8-13(12)19)21-18-16-11-6-5-10(7-11)15(16)17(20)22-18/h3,5,11,14-16,18H,1,4,6-8H2,2H3/t11?,14-,15?,16?,18?/m0/s1
InChIKeyJAMCMMHSMFGSCB-CYMJRCNXSA-N
MW300.35 g/mol
LogP2.70
Rot. Bonds4

About 5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one

5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one (PubChem CID 22815816) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one.

Molecular Properties

Compound Name5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
PubChem CID22815816
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
SMILESC=CCC1=C(C)[C@@H](OC2OC(=O)C3C4=CCC(C4)C23)CC1=O
InChIInChI=1S/C18H20O4/c1-3-4-12-9(2)14(8-13(12)19)21-18-16-11-6-5-10(7-11)15(16)17(20)22-18/h3,5,11,14-16,18H,1,4,6-8H2,2H3/t11?,14-,15?,16?,18?/m0/s1
InChIKeyJAMCMMHSMFGSCB-CYMJRCNXSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one?
The IUPAC name of 5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one (CID 22815816) is 5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one.
What is the SMILES notation for 5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one?
The canonical SMILES for 5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one is C=CCC1=C(C)[C@@H](OC2OC(=O)C3C4=CCC(C4)C23)CC1=O.
What is the InChIKey of 5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one?
The InChIKey is JAMCMMHSMFGSCB-CYMJRCNXSA-N. The full InChI is InChI=1S/C18H20O4/c1-3-4-12-9(2)14(8-13(12)19)21-18-16-11-6-5-10(7-11)15(16)17(20)22-18/h3,5,11,14-16,18H,1,4,6-8H2,2H3/t11?,14-,15?,16?,18?/m0/s1.
What are the key properties of 5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one?
5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one has a molecular weight of 300.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one is sourced from PubChem (CID 22815816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).