[2-(1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate

C16H18O6 — CID 163064944

IUPAC[2-(1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)OC1C=CC(=O)OC1C1C2C=CC=CC(O)(O2)C1C
InChIInChI=1S/C16H18O6/c1-9-14(11-5-3-4-8-16(9,19)22-11)15-12(20-10(2)17)6-7-13(18)21-15/h3-9,11-12,14-15,19H,1-2H3
InChIKeyNCXFWJLAEBFDMA-UHFFFAOYSA-N
MW306.31 g/mol
LogP0.87
Rot. Bonds2

About [2-(1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate

[2-(1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate (PubChem CID 163064944) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is [2-(1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[2-(1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID163064944
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name[2-(1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)OC1C=CC(=O)OC1C1C2C=CC=CC(O)(O2)C1C
InChIInChI=1S/C16H18O6/c1-9-14(11-5-3-4-8-16(9,19)22-11)15-12(20-10(2)17)6-7-13(18)21-15/h3-9,11-12,14-15,19H,1-2H3
InChIKeyNCXFWJLAEBFDMA-UHFFFAOYSA-N
XLogP0.87
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [2-(1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 163064944) is [2-(1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [2-(1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [2-(1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate is CC(=O)OC1C=CC(=O)OC1C1C2C=CC=CC(O)(O2)C1C.
What is the InChIKey of [2-(1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate?
The InChIKey is NCXFWJLAEBFDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-9-14(11-5-3-4-8-16(9,19)22-11)15-12(20-10(2)17)6-7-13(18)21-15/h3-9,11-12,14-15,19H,1-2H3.
What are the key properties of [2-(1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate?
[2-(1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate has a molecular weight of 306.31 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 163064944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).