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

C14H18O5 — CID 102412042

IUPAC[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] hex-5-enoate
SMILESC=CCCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C14H18O5/c1-3-4-5-6-12(16)19-14-11-8-7-10(18-11)13(14)17-9(2)15/h3,7-8,10-11,13-14H,1,4-6H2,2H3/t10-,11+,13+,14-/m0/s1
InChIKeyFMWPWSGEFNTQFM-UNJBNNCHSA-N
MW266.29 g/mol
LogP1.52
Rot. Bonds6

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

[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] hex-5-enoate (PubChem CID 102412042) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] hex-5-enoate.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] hex-5-enoate
PubChem CID102412042
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] hex-5-enoate
SMILESC=CCCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C14H18O5/c1-3-4-5-6-12(16)19-14-11-8-7-10(18-11)13(14)17-9(2)15/h3,7-8,10-11,13-14H,1,4-6H2,2H3/t10-,11+,13+,14-/m0/s1
InChIKeyFMWPWSGEFNTQFM-UNJBNNCHSA-N
XLogP1.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(e)-Dodec-5-en-4-olide
CID 18466382
Buibuilactone
CID 56936043
(r,e)-Dodec-5-en-4-olide
CID 87786981
(Z)-Dodec-5-en-4-olide
CID 67469926
(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one
CID 73355091
[(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
(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
2(3H)-Furanone, dihydro-5-(1Z)-1-octenyl-, (5R)-
CID 53637935
5-Oct-1-enyloxolan-2-one
CID 67469927
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] hex-5-enoate?
The IUPAC name of [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] hex-5-enoate (CID 102412042) is [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] hex-5-enoate.
What is the SMILES notation for [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] hex-5-enoate?
The canonical SMILES for [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] hex-5-enoate is C=CCCCC(=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] hex-5-enoate?
The InChIKey is FMWPWSGEFNTQFM-UNJBNNCHSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-4-5-6-12(16)19-14-11-8-7-10(18-11)13(14)17-9(2)15/h3,7-8,10-11,13-14H,1,4-6H2,2H3/t10-,11+,13+,14-/m0/s1.
What are the key properties of [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] hex-5-enoate?
[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] hex-5-enoate has a molecular weight of 266.29 g/mol, XLogP of 1.52, 6 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] hex-5-enoate is sourced from PubChem (CID 102412042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).