(9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]tridec-2-ene-4,11-dione

C15H18O4 — CID 10422812

IUPAC(9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]tridec-2-ene-4,11-dione
SMILESC=C1C(=O)OC23C[C@H]1CCC(CO)C2C(=O)C=C3C
InChIInChI=1S/C15H18O4/c1-8-5-12(17)13-11(7-16)4-3-10-6-15(8,13)19-14(18)9(10)2/h5,10-11,13,16H,2-4,6-7H2,1H3/t10-,11?,13?,15?/m1/s1
InChIKeyQVPFDVQMNLMKPU-PCQPQFMKSA-N
MW262.30 g/mol
LogP1.39
Rot. Bonds1

About (9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]tridec-2-ene-4,11-dione

(9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]tridec-2-ene-4,11-dione (PubChem CID 10422812) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]tridec-2-ene-4,11-dione.

Molecular Properties

Compound Name(9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]tridec-2-ene-4,11-dione
PubChem CID10422812
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]tridec-2-ene-4,11-dione
SMILESC=C1C(=O)OC23C[C@H]1CCC(CO)C2C(=O)C=C3C
InChIInChI=1S/C15H18O4/c1-8-5-12(17)13-11(7-16)4-3-10-6-15(8,13)19-14(18)9(10)2/h5,10-11,13,16H,2-4,6-7H2,1H3/t10-,11?,13?,15?/m1/s1
InChIKeyQVPFDVQMNLMKPU-PCQPQFMKSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.39
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 (9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]tridec-2-ene-4,11-dione?
The IUPAC name of (9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]tridec-2-ene-4,11-dione (CID 10422812) is (9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]tridec-2-ene-4,11-dione.
What is the SMILES notation for (9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]tridec-2-ene-4,11-dione?
The canonical SMILES for (9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]tridec-2-ene-4,11-dione is C=C1C(=O)OC23C[C@H]1CCC(CO)C2C(=O)C=C3C.
What is the InChIKey of (9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]tridec-2-ene-4,11-dione?
The InChIKey is QVPFDVQMNLMKPU-PCQPQFMKSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-5-12(17)13-11(7-16)4-3-10-6-15(8,13)19-14(18)9(10)2/h5,10-11,13,16H,2-4,6-7H2,1H3/t10-,11?,13?,15?/m1/s1.
What are the key properties of (9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]tridec-2-ene-4,11-dione?
(9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]tridec-2-ene-4,11-dione has a molecular weight of 262.30 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]tridec-2-ene-4,11-dione is sourced from PubChem (CID 10422812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).