methyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate

C21H26O4 — CID 25019249

IUPACmethyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate
SMILESC=CC1=C(C)C(=O)C=C2[C@]13O[C@H]3C[C@H](C(=C)C)[C@@]2(C)CCC(=O)OC
InChIInChI=1S/C21H26O4/c1-7-14-13(4)16(22)11-17-20(5,9-8-19(23)24-6)15(12(2)3)10-18-21(14,17)25-18/h7,11,15,18H,1-2,8-10H2,3-6H3/t15-,18+,20-,21-/m1/s1
InChIKeyOLVDZXLYEJAWNY-NSGGIEJNSA-N
MW342.44 g/mol
LogP3.69
Rot. Bonds5

About methyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate

methyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate (PubChem CID 25019249) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate
PubChem CID25019249
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Namemethyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate
SMILESC=CC1=C(C)C(=O)C=C2[C@]13O[C@H]3C[C@H](C(=C)C)[C@@]2(C)CCC(=O)OC
InChIInChI=1S/C21H26O4/c1-7-14-13(4)16(22)11-17-20(5,9-8-19(23)24-6)15(12(2)3)10-18-21(14,17)25-18/h7,11,15,18H,1-2,8-10H2,3-6H3/t15-,18+,20-,21-/m1/s1
InChIKeyOLVDZXLYEJAWNY-NSGGIEJNSA-N
XLogP3.69
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate?
The IUPAC name of methyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate (CID 25019249) is methyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate?
The canonical SMILES for methyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate is C=CC1=C(C)C(=O)C=C2[C@]13O[C@H]3C[C@H](C(=C)C)[C@@]2(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate?
The InChIKey is OLVDZXLYEJAWNY-NSGGIEJNSA-N. The full InChI is InChI=1S/C21H26O4/c1-7-14-13(4)16(22)11-17-20(5,9-8-19(23)24-6)15(12(2)3)10-18-21(14,17)25-18/h7,11,15,18H,1-2,8-10H2,3-6H3/t15-,18+,20-,21-/m1/s1.
What are the key properties of methyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate?
methyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate has a molecular weight of 342.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1aS,3R,4R,8aS)-8-ethenyl-4,7-dimethyl-6-oxo-3-prop-1-en-2-yl-2,3-dihydro-1aH-naphtho[4,4a-b]oxiren-4-yl]propanoate is sourced from PubChem (CID 25019249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).