(1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one

C13H14O3 — CID 99945900

IUPAC(1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
SMILESCCC(=O)[C@@]12[C@@H]3O[C@@H]3C(=O)[C@@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C13H14O3/c1-2-8(14)13-7-4-3-6(5-7)9(13)10(15)11-12(13)16-11/h3-4,6-7,9,11-12H,2,5H2,1H3/t6-,7-,9-,11+,12+,13+/m0/s1
InChIKeyAQVFGRJXNKXYLX-WZBNZFBESA-N
MW218.25 g/mol
LogP1.12
Rot. Bonds2

About (1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one

(1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one (PubChem CID 99945900) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one.

Molecular Properties

Compound Name(1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
PubChem CID99945900
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
SMILESCCC(=O)[C@@]12[C@@H]3O[C@@H]3C(=O)[C@@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C13H14O3/c1-2-8(14)13-7-4-3-6(5-7)9(13)10(15)11-12(13)16-11/h3-4,6-7,9,11-12H,2,5H2,1H3/t6-,7-,9-,11+,12+,13+/m0/s1
InChIKeyAQVFGRJXNKXYLX-WZBNZFBESA-N
XLogP1.12
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
CID 5014578
(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11459300
2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid
CID 87492042
(1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid
CID 10921361
(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98044048
2-[(1R,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 98063674
2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 6360147
2-[(1R,2S,6R,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 23198030
(1S,2S,6S,7R)-2-chloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98518230
(4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone
CID 122581565
1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone
CID 101044945
(1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 15642721

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one?
The IUPAC name of (1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one (CID 99945900) is (1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one.
What is the SMILES notation for (1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one?
The canonical SMILES for (1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one is CCC(=O)[C@@]12[C@@H]3O[C@@H]3C(=O)[C@@H]1[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one?
The InChIKey is AQVFGRJXNKXYLX-WZBNZFBESA-N. The full InChI is InChI=1S/C13H14O3/c1-2-8(14)13-7-4-3-6(5-7)9(13)10(15)11-12(13)16-11/h3-4,6-7,9,11-12H,2,5H2,1H3/t6-,7-,9-,11+,12+,13+/m0/s1.
What are the key properties of (1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one?
(1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one has a molecular weight of 218.25 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one is sourced from PubChem (CID 99945900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).