[(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate

C16H22O5 — CID 101206850

IUPAC[(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(O)O[C@@H]1[C@H]1[C@@H](C)[C@@H]2CC=CC[C@H]1O2
InChIInChI=1S/C16H22O5/c1-9-11-5-3-4-6-12(20-11)15(9)16-13(19-10(2)17)7-8-14(18)21-16/h3-4,7-9,11-16,18H,5-6H2,1-2H3/t9-,11-,12+,13+,14?,15-,16-/m0/s1
InChIKeySNMCKFBDIOBKFY-UQBCTZDGSA-N
MW294.35 g/mol
LogP1.56
Rot. Bonds2

About [(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate

[(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 101206850) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID101206850
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name[(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(O)O[C@@H]1[C@H]1[C@@H](C)[C@@H]2CC=CC[C@H]1O2
InChIInChI=1S/C16H22O5/c1-9-11-5-3-4-6-12(20-11)15(9)16-13(19-10(2)17)7-8-14(18)21-16/h3-4,7-9,11-16,18H,5-6H2,1-2H3/t9-,11-,12+,13+,14?,15-,16-/m0/s1
InChIKeySNMCKFBDIOBKFY-UQBCTZDGSA-N
XLogP1.56
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate with MolForge

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Related Compounds

[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153
[(1R,2R,3R,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
CID 101203626
[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
[(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
CID 13377895
[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
CID 14803164
(2-acetyloxycyclopent-3-en-1-yl) acetate
CID 12696430
[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
CID 161423709
[(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 154044267
(1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid
CID 71355610
[(1R,4S,5R,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 101203630
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate (CID 101206850) is [(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@@H]1C=CC(O)O[C@@H]1[C@H]1[C@@H](C)[C@@H]2CC=CC[C@H]1O2.
What is the InChIKey of [(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is SNMCKFBDIOBKFY-UQBCTZDGSA-N. The full InChI is InChI=1S/C16H22O5/c1-9-11-5-3-4-6-12(20-11)15(9)16-13(19-10(2)17)7-8-14(18)21-16/h3-4,7-9,11-16,18H,5-6H2,1-2H3/t9-,11-,12+,13+,14?,15-,16-/m0/s1.
What are the key properties of [(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate?
[(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 294.35 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 101206850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).