[(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate

C16H22O5 — CID 23249737

IUPAC[(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)C)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H22O5/c1-8(2)20-16-15(18)14-11-5-4-10(6-11)13(14)12(21-16)7-19-9(3)17/h4-5,8,10-14,16H,6-7H2,1-3H3/t10-,11+,12+,13-,14-,16-/m0/s1
InChIKeyARRVYUFTHSHFQY-HEIVXVCXSA-N
MW294.35 g/mol
LogP1.71
Rot. Bonds4

About [(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate

[(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate (PubChem CID 23249737) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate
PubChem CID23249737
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name[(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)C)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H22O5/c1-8(2)20-16-15(18)14-11-5-4-10(6-11)13(14)12(21-16)7-19-9(3)17/h4-5,8,10-14,16H,6-7H2,1-3H3/t10-,11+,12+,13-,14-,16-/m0/s1
InChIKeyARRVYUFTHSHFQY-HEIVXVCXSA-N
XLogP1.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 101355202
[(2R,4S,5S)-5-hydroxy-3-oxo-4-propan-2-yloxyoxolan-2-yl]methyl acetate
CID 70890644
(1R,2S,4R,5S,6R)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 124764507
(1R,2R,4S,5R,6S)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 92962461
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 15613269
[(2R,3R,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 70946424
[(3S,6S)-6-[(2R,5S)-6-(acetyloxymethyl)-4,5-dihydroxy-2-propan-2-yloxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 174148563
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl acetate
CID 4601821
(10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate
CID 139828832
(4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate
CID 176987108
[(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70912018
[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 100952681

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate?
The IUPAC name of [(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate (CID 23249737) is [(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate?
The canonical SMILES for [(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)C)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of [(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate?
The InChIKey is ARRVYUFTHSHFQY-HEIVXVCXSA-N. The full InChI is InChI=1S/C16H22O5/c1-8(2)20-16-15(18)14-11-5-4-10(6-11)13(14)12(21-16)7-19-9(3)17/h4-5,8,10-14,16H,6-7H2,1-3H3/t10-,11+,12+,13-,14-,16-/m0/s1.
What are the key properties of [(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate?
[(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate has a molecular weight of 294.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate is sourced from PubChem (CID 23249737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).