methyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate

C16H18O6 — CID 23651316

IUPACmethyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate
SMILESCOC(=O)/C(C)=C1\C(=O)C[C@]2(C)O[C@H]2CCC2=C[C@H]1OC2=O
InChIInChI=1S/C16H18O6/c1-8(14(18)20-3)13-10(17)7-16(2)12(22-16)5-4-9-6-11(13)21-15(9)19/h6,11-12H,4-5,7H2,1-3H3/b13-8+/t11-,12+,16+/m1/s1
InChIKeyVGSSDIJIZFPPLT-OVFVPGIDSA-N
MW306.31 g/mol
LogP1.24
Rot. Bonds1

About methyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate

methyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate (PubChem CID 23651316) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is methyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate
PubChem CID23651316
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Namemethyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate
SMILESCOC(=O)/C(C)=C1\C(=O)C[C@]2(C)O[C@H]2CCC2=C[C@H]1OC2=O
InChIInChI=1S/C16H18O6/c1-8(14(18)20-3)13-10(17)7-16(2)12(22-16)5-4-9-6-11(13)21-15(9)19/h6,11-12H,4-5,7H2,1-3H3/b13-8+/t11-,12+,16+/m1/s1
InChIKeyVGSSDIJIZFPPLT-OVFVPGIDSA-N
XLogP1.24
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate?
The IUPAC name of methyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate (CID 23651316) is methyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate.
What is the SMILES notation for methyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate?
The canonical SMILES for methyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate is COC(=O)/C(C)=C1\C(=O)C[C@]2(C)O[C@H]2CCC2=C[C@H]1OC2=O.
What is the InChIKey of methyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate?
The InChIKey is VGSSDIJIZFPPLT-OVFVPGIDSA-N. The full InChI is InChI=1S/C16H18O6/c1-8(14(18)20-3)13-10(17)7-16(2)12(22-16)5-4-9-6-11(13)21-15(9)19/h6,11-12H,4-5,7H2,1-3H3/b13-8+/t11-,12+,16+/m1/s1.
What are the key properties of methyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate?
methyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate has a molecular weight of 306.31 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate is sourced from PubChem (CID 23651316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).