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

C14H16O4 — CID 46190090

IUPAC3-hydroxy-2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-2,3-dihydropyran-6-one
SMILESCC1C2C=CC=CC(O2)C1C1OC(=O)C=CC1O
InChIInChI=1S/C14H16O4/c1-8-10-4-2-3-5-11(17-10)13(8)14-9(15)6-7-12(16)18-14/h2-11,13-15H,1H3
InChIKeyRTPJTLADTXRGCF-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.97
Rot. Bonds1

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

3-hydroxy-2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-2,3-dihydropyran-6-one (PubChem CID 46190090) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-hydroxy-2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name3-hydroxy-2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-2,3-dihydropyran-6-one
PubChem CID46190090
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-hydroxy-2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-2,3-dihydropyran-6-one
SMILESCC1C2C=CC=CC(O2)C1C1OC(=O)C=CC1O
InChIInChI=1S/C14H16O4/c1-8-10-4-2-3-5-11(17-10)13(8)14-9(15)6-7-12(16)18-14/h2-11,13-15H,1H3
InChIKeyRTPJTLADTXRGCF-UHFFFAOYSA-N
XLogP0.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-2,3-dihydropyran-6-one?
The IUPAC name of 3-hydroxy-2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-2,3-dihydropyran-6-one (CID 46190090) is 3-hydroxy-2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 3-hydroxy-2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-2,3-dihydropyran-6-one?
The canonical SMILES for 3-hydroxy-2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-2,3-dihydropyran-6-one is CC1C2C=CC=CC(O2)C1C1OC(=O)C=CC1O.
What is the InChIKey of 3-hydroxy-2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-2,3-dihydropyran-6-one?
The InChIKey is RTPJTLADTXRGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-8-10-4-2-3-5-11(17-10)13(8)14-9(15)6-7-12(16)18-14/h2-11,13-15H,1H3.
What are the key properties of 3-hydroxy-2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-2,3-dihydropyran-6-one?
3-hydroxy-2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-2,3-dihydropyran-6-one has a molecular weight of 248.28 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 46190090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).