(1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione

C15H18O5 — CID 46919542

IUPAC(1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione
SMILESC[C@H]1CC/C=C\C2=C[C@H](CCC2=O)OC(=O)CC(=O)O1
InChIInChI=1S/C15H18O5/c1-10-4-2-3-5-11-8-12(6-7-13(11)16)20-15(18)9-14(17)19-10/h3,5,8,10,12H,2,4,6-7,9H2,1H3/b5-3-/t10-,12-/m0/s1
InChIKeyPCKXJTKETPCSTI-CVEGFPIKSA-N
MW278.30 g/mol
LogP1.86
Rot. Bonds

About (1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione

(1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione (PubChem CID 46919542) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione.

Molecular Properties

Compound Name(1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione
PubChem CID46919542
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione
SMILESC[C@H]1CC/C=C\C2=C[C@H](CCC2=O)OC(=O)CC(=O)O1
InChIInChI=1S/C15H18O5/c1-10-4-2-3-5-11-8-12(6-7-13(11)16)20-15(18)9-14(17)19-10/h3,5,8,10,12H,2,4,6-7,9H2,1H3/b5-3-/t10-,12-/m0/s1
InChIKeyPCKXJTKETPCSTI-CVEGFPIKSA-N
XLogP1.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione?
The IUPAC name of (1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione (CID 46919542) is (1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione.
What is the SMILES notation for (1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione?
The canonical SMILES for (1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione is C[C@H]1CC/C=C\C2=C[C@H](CCC2=O)OC(=O)CC(=O)O1.
What is the InChIKey of (1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione?
The InChIKey is PCKXJTKETPCSTI-CVEGFPIKSA-N. The full InChI is InChI=1S/C15H18O5/c1-10-4-2-3-5-11-8-12(6-7-13(11)16)20-15(18)9-14(17)19-10/h3,5,8,10,12H,2,4,6-7,9H2,1H3/b5-3-/t10-,12-/m0/s1.
What are the key properties of (1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione?
(1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione has a molecular weight of 278.30 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione is sourced from PubChem (CID 46919542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).