(1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one

C13H16O4 — CID 11333817

IUPAC(1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one
SMILESCC1(C)O[C@H]2C=CC(=O)[C@@]3(O)CC=C[C@@H](O1)[C@@H]23
InChIInChI=1S/C13H16O4/c1-12(2)16-8-4-3-7-13(15)10(14)6-5-9(17-12)11(8)13/h3-6,8-9,11,15H,7H2,1-2H3/t8-,9+,11+,13+/m1/s1
InChIKeyXVQFPLWPYHPGNU-KOVQTIFSSA-N
MW236.27 g/mol
LogP0.95
Rot. Bonds

About (1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one

(1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one (PubChem CID 11333817) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one.

Molecular Properties

Compound Name(1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one
PubChem CID11333817
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one
SMILESCC1(C)O[C@H]2C=CC(=O)[C@@]3(O)CC=C[C@@H](O1)[C@@H]23
InChIInChI=1S/C13H16O4/c1-12(2)16-8-4-3-7-13(15)10(14)6-5-9(17-12)11(8)13/h3-6,8-9,11,15H,7H2,1-2H3/t8-,9+,11+,13+/m1/s1
InChIKeyXVQFPLWPYHPGNU-KOVQTIFSSA-N
XLogP0.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.95
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,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one?
The IUPAC name of (1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one (CID 11333817) is (1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one.
What is the SMILES notation for (1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one?
The canonical SMILES for (1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one is CC1(C)O[C@H]2C=CC(=O)[C@@]3(O)CC=C[C@@H](O1)[C@@H]23.
What is the InChIKey of (1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one?
The InChIKey is XVQFPLWPYHPGNU-KOVQTIFSSA-N. The full InChI is InChI=1S/C13H16O4/c1-12(2)16-8-4-3-7-13(15)10(14)6-5-9(17-12)11(8)13/h3-6,8-9,11,15H,7H2,1-2H3/t8-,9+,11+,13+/m1/s1.
What are the key properties of (1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one?
(1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one has a molecular weight of 236.27 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one is sourced from PubChem (CID 11333817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).