[(2S,3S)-2-[(1S,6R,7R,8S)-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 139585368

IUPAC[(2S,3S)-2-[(1S,6R,7R,8S)-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)O[C@H]1C=CC(=O)O[C@H]1[C@H]1[C@H]2C=CC=C[C@](O)(O2)[C@H]1C
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/t9-,11+,12-,14+,15+,16-/m0/s1
InChIKeyNCXFWJLAEBFDMA-OBKPYVCOSA-N
MW306.31 g/mol
LogP0.87
Rot. Bonds2

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

[(2S,3S)-2-[(1S,6R,7R,8S)-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 139585368) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is [(2S,3S)-2-[(1S,6R,7R,8S)-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[(2S,3S)-2-[(1S,6R,7R,8S)-1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID139585368
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name[(2S,3S)-2-[(1S,6R,7R,8S)-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)O[C@H]1C=CC(=O)O[C@H]1[C@H]1[C@H]2C=CC=C[C@](O)(O2)[C@H]1C
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/t9-,11+,12-,14+,15+,16-/m0/s1
InChIKeyNCXFWJLAEBFDMA-OBKPYVCOSA-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

Analyze [(2S,3S)-2-[(1S,6R,7R,8S)-1-hydroxy-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-[(1S,6R,7R,8S)-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 [(2S,3S)-2-[(1S,6R,7R,8S)-1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 139585368) is [(2S,3S)-2-[(1S,6R,7R,8S)-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 [(2S,3S)-2-[(1S,6R,7R,8S)-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 [(2S,3S)-2-[(1S,6R,7R,8S)-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)O[C@H]1C=CC(=O)O[C@H]1[C@H]1[C@H]2C=CC=C[C@](O)(O2)[C@H]1C.
What is the InChIKey of [(2S,3S)-2-[(1S,6R,7R,8S)-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-OBKPYVCOSA-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/t9-,11+,12-,14+,15+,16-/m0/s1.
What are the key properties of [(2S,3S)-2-[(1S,6R,7R,8S)-1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
[(2S,3S)-2-[(1S,6R,7R,8S)-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 [(2S,3S)-2-[(1S,6R,7R,8S)-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 139585368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).