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

C16H18O5 — CID 11300750

IUPAC[(2S,3S)-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@@H]1[C@H](C)[C@H]2C=CC=C[C@@H]1O2
InChIInChI=1S/C16H18O5/c1-9-11-5-3-4-6-12(20-11)15(9)16-13(19-10(2)17)7-8-14(18)21-16/h3-9,11-13,15-16H,1-2H3/t9-,11-,12+,13+,15-,16-/m1/s1
InChIKeyMQZRLGPPQPUHBI-SUVXLDSESA-N
MW290.32 g/mol
LogP1.55
Rot. Bonds2

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

[(2S,3S)-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate (PubChem CID 11300750) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is [(2S,3S)-2-[(1R,6S,7R,8S)-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[(2S,3S)-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID11300750
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name[(2S,3S)-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@@H]1[C@H](C)[C@H]2C=CC=C[C@@H]1O2
InChIInChI=1S/C16H18O5/c1-9-11-5-3-4-6-12(20-11)15(9)16-13(19-10(2)17)7-8-14(18)21-16/h3-9,11-13,15-16H,1-2H3/t9-,11-,12+,13+,15-,16-/m1/s1
InChIKeyMQZRLGPPQPUHBI-SUVXLDSESA-N
XLogP1.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3S)-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(1R,6S,7R,8S)-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 [(2S,3S)-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 11300750) is [(2S,3S)-2-[(1R,6S,7R,8S)-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 [(2S,3S)-2-[(1R,6S,7R,8S)-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 [(2S,3S)-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate is CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@@H]1[C@H](C)[C@H]2C=CC=C[C@@H]1O2.
What is the InChIKey of [(2S,3S)-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The InChIKey is MQZRLGPPQPUHBI-SUVXLDSESA-N. The full InChI is InChI=1S/C16H18O5/c1-9-11-5-3-4-6-12(20-11)15(9)16-13(19-10(2)17)7-8-14(18)21-16/h3-9,11-13,15-16H,1-2H3/t9-,11-,12+,13+,15-,16-/m1/s1.
What are the key properties of [(2S,3S)-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
[(2S,3S)-2-[(1R,6S,7R,8S)-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 290.32 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(1R,6S,7R,8S)-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 11300750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).