(1S,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione

C15H16O4 — CID 15378302

IUPAC(1S,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione
SMILESC=C1C(=O)O[C@]23C[C@H]1CCC(CO)=C2C(=O)C=C3C
InChIInChI=1S/C15H16O4/c1-8-5-12(17)13-11(7-16)4-3-10-6-15(8,13)19-14(18)9(10)2/h5,10,16H,2-4,6-7H2,1H3/t10-,15+/m1/s1
InChIKeySPZKJZJNPQNEKT-BMIGLBTASA-N
MW260.29 g/mol
LogP1.46
Rot. Bonds1

About (1S,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione

(1S,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione (PubChem CID 15378302) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1S,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione.

Molecular Properties

Compound Name(1S,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione
PubChem CID15378302
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(1S,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione
SMILESC=C1C(=O)O[C@]23C[C@H]1CCC(CO)=C2C(=O)C=C3C
InChIInChI=1S/C15H16O4/c1-8-5-12(17)13-11(7-16)4-3-10-6-15(8,13)19-14(18)9(10)2/h5,10,16H,2-4,6-7H2,1H3/t10-,15+/m1/s1
InChIKeySPZKJZJNPQNEKT-BMIGLBTASA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione?
The IUPAC name of (1S,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione (CID 15378302) is (1S,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione.
What is the SMILES notation for (1S,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione?
The canonical SMILES for (1S,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione is C=C1C(=O)O[C@]23C[C@H]1CCC(CO)=C2C(=O)C=C3C.
What is the InChIKey of (1S,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione?
The InChIKey is SPZKJZJNPQNEKT-BMIGLBTASA-N. The full InChI is InChI=1S/C15H16O4/c1-8-5-12(17)13-11(7-16)4-3-10-6-15(8,13)19-14(18)9(10)2/h5,10,16H,2-4,6-7H2,1H3/t10-,15+/m1/s1.
What are the key properties of (1S,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione?
(1S,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione has a molecular weight of 260.29 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione is sourced from PubChem (CID 15378302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).