(1R,6R,9R,12S)-12-(hydroxymethyl)-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-4-one

C12H14O4 — CID 100941810

IUPAC(1R,6R,9R,12S)-12-(hydroxymethyl)-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-4-one
SMILESO=C1C=C2[C@H](CO[C@@H]3C=C[C@@H](CO)O[C@H]23)C1
InChIInChI=1S/C12H14O4/c13-5-9-1-2-11-12(16-9)10-4-8(14)3-7(10)6-15-11/h1-2,4,7,9,11-13H,3,5-6H2/t7-,9-,11+,12+/m0/s1
InChIKeyBRRBGVKNALUWRM-DFJQSBMWSA-N
MW222.24 g/mol
LogP0.22
Rot. Bonds1

About (1R,6R,9R,12S)-12-(hydroxymethyl)-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-4-one

(1R,6R,9R,12S)-12-(hydroxymethyl)-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-4-one (PubChem CID 100941810) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (1R,6R,9R,12S)-12-(hydroxymethyl)-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-4-one.

Molecular Properties

Compound Name(1R,6R,9R,12S)-12-(hydroxymethyl)-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-4-one
PubChem CID100941810
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(1R,6R,9R,12S)-12-(hydroxymethyl)-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-4-one
SMILESO=C1C=C2[C@H](CO[C@@H]3C=C[C@@H](CO)O[C@H]23)C1
InChIInChI=1S/C12H14O4/c13-5-9-1-2-11-12(16-9)10-4-8(14)3-7(10)6-15-11/h1-2,4,7,9,11-13H,3,5-6H2/t7-,9-,11+,12+/m0/s1
InChIKeyBRRBGVKNALUWRM-DFJQSBMWSA-N
XLogP0.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,9R,12S)-12-(hydroxymethyl)-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-4-one?
The IUPAC name of (1R,6R,9R,12S)-12-(hydroxymethyl)-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-4-one (CID 100941810) is (1R,6R,9R,12S)-12-(hydroxymethyl)-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-4-one.
What is the SMILES notation for (1R,6R,9R,12S)-12-(hydroxymethyl)-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-4-one?
The canonical SMILES for (1R,6R,9R,12S)-12-(hydroxymethyl)-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-4-one is O=C1C=C2[C@H](CO[C@@H]3C=C[C@@H](CO)O[C@H]23)C1.
What is the InChIKey of (1R,6R,9R,12S)-12-(hydroxymethyl)-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-4-one?
The InChIKey is BRRBGVKNALUWRM-DFJQSBMWSA-N. The full InChI is InChI=1S/C12H14O4/c13-5-9-1-2-11-12(16-9)10-4-8(14)3-7(10)6-15-11/h1-2,4,7,9,11-13H,3,5-6H2/t7-,9-,11+,12+/m0/s1.
What are the key properties of (1R,6R,9R,12S)-12-(hydroxymethyl)-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-4-one?
(1R,6R,9R,12S)-12-(hydroxymethyl)-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-4-one has a molecular weight of 222.24 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,9R,12S)-12-(hydroxymethyl)-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-4-one is sourced from PubChem (CID 100941810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).