(1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione

C14H16O4 — CID 139050857

IUPAC(1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione
SMILESCOC1(OC)C(=O)[C@@H]2C=C[C@]13C(C)=CC(=O)[C@H]3C2
InChIInChI=1S/C14H16O4/c1-8-6-11(15)10-7-9-4-5-13(8,10)14(17-2,18-3)12(9)16/h4-6,9-10H,7H2,1-3H3/t9-,10-,13-/m1/s1
InChIKeyJKGRGJHXKSKROR-GIPNMCIBSA-N
MW248.28 g/mol
LogP1.27
Rot. Bonds2

About (1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione

(1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione (PubChem CID 139050857) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione.

Molecular Properties

Compound Name(1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione
PubChem CID139050857
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione
SMILESCOC1(OC)C(=O)[C@@H]2C=C[C@]13C(C)=CC(=O)[C@H]3C2
InChIInChI=1S/C14H16O4/c1-8-6-11(15)10-7-9-4-5-13(8,10)14(17-2,18-3)12(9)16/h4-6,9-10H,7H2,1-3H3/t9-,10-,13-/m1/s1
InChIKeyJKGRGJHXKSKROR-GIPNMCIBSA-N
XLogP1.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione?
The IUPAC name of (1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione (CID 139050857) is (1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione.
What is the SMILES notation for (1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione?
The canonical SMILES for (1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione is COC1(OC)C(=O)[C@@H]2C=C[C@]13C(C)=CC(=O)[C@H]3C2.
What is the InChIKey of (1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione?
The InChIKey is JKGRGJHXKSKROR-GIPNMCIBSA-N. The full InChI is InChI=1S/C14H16O4/c1-8-6-11(15)10-7-9-4-5-13(8,10)14(17-2,18-3)12(9)16/h4-6,9-10H,7H2,1-3H3/t9-,10-,13-/m1/s1.
What are the key properties of (1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione?
(1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione has a molecular weight of 248.28 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione is sourced from PubChem (CID 139050857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).