[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate

C13H16O5 — CID 102412040

IUPAC[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate
SMILESC=CCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H16O5/c1-3-4-5-11(15)18-13-10-7-6-9(17-10)12(13)16-8(2)14/h3,6-7,9-10,12-13H,1,4-5H2,2H3/t9-,10+,12+,13-/m0/s1
InChIKeyGEOOKWDKQQXMIN-YGNMPJRFSA-N
MW252.27 g/mol
LogP1.13
Rot. Bonds5

About [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate

[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate (PubChem CID 102412040) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate
PubChem CID102412040
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate
SMILESC=CCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H16O5/c1-3-4-5-11(15)18-13-10-7-6-9(17-10)12(13)16-8(2)14/h3,6-7,9-10,12-13H,1,4-5H2,2H3/t9-,10+,12+,13-/m0/s1
InChIKeyGEOOKWDKQQXMIN-YGNMPJRFSA-N
XLogP1.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate with MolForge

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Related Compounds

[(2R,3S,6R)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11807214
[(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate
CID 10957980
(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965
[(2R,3R,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 21597506
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866
[(2R,3R)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101175371
[(1S,4R)-4-butanoyloxycyclopent-2-en-1-yl] butanoate
CID 13987435
(3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14762623
[(2R,3S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 14762624
Cyclohex-2-en-1-yl butanoate
CID 85781064
methyl (E)-5-[(2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-2-yl]pent-4-enoate
CID 12041137
[(1R,4R,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 10634799

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate?
The IUPAC name of [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate (CID 102412040) is [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate.
What is the SMILES notation for [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate?
The canonical SMILES for [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate is C=CCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate?
The InChIKey is GEOOKWDKQQXMIN-YGNMPJRFSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-4-5-11(15)18-13-10-7-6-9(17-10)12(13)16-8(2)14/h3,6-7,9-10,12-13H,1,4-5H2,2H3/t9-,10+,12+,13-/m0/s1.
What are the key properties of [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate?
[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate has a molecular weight of 252.27 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate is sourced from PubChem (CID 102412040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).