[(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate

C21H26O6 — CID 139540805

IUPAC[(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate
SMILESC=C1C(=O)OCC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)CC(C)C)[C@H]12)OC3=O
InChIInChI=1S/C21H26O6/c1-11(2)5-18(22)27-17-7-12(3)6-16-9-14(21(24)26-16)8-15-10-25-20(23)13(4)19(15)17/h7,9,11,15-17,19H,4-6,8,10H2,1-3H3/b12-7+/t15?,16-,17-,19-/m1/s1
InChIKeyIREFUGZWXNPUNZ-RCZRIJHYSA-N
MW374.43 g/mol
LogP2.88
Rot. Bonds3

About [(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate

[(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate (PubChem CID 139540805) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is [(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate
PubChem CID139540805
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name[(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate
SMILESC=C1C(=O)OCC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)CC(C)C)[C@H]12)OC3=O
InChIInChI=1S/C21H26O6/c1-11(2)5-18(22)27-17-7-12(3)6-16-9-14(21(24)26-16)8-15-10-25-20(23)13(4)19(15)17/h7,9,11,15-17,19H,4-6,8,10H2,1-3H3/b12-7+/t15?,16-,17-,19-/m1/s1
InChIKeyIREFUGZWXNPUNZ-RCZRIJHYSA-N
XLogP2.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate?
The IUPAC name of [(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate (CID 139540805) is [(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate.
What is the SMILES notation for [(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate?
The canonical SMILES for [(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate is C=C1C(=O)OCC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)CC(C)C)[C@H]12)OC3=O.
What is the InChIKey of [(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate?
The InChIKey is IREFUGZWXNPUNZ-RCZRIJHYSA-N. The full InChI is InChI=1S/C21H26O6/c1-11(2)5-18(22)27-17-7-12(3)6-16-9-14(21(24)26-16)8-15-10-25-20(23)13(4)19(15)17/h7,9,11,15-17,19H,4-6,8,10H2,1-3H3/b12-7+/t15?,16-,17-,19-/m1/s1.
What are the key properties of [(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate?
[(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate has a molecular weight of 374.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate is sourced from PubChem (CID 139540805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).