[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate

C16H22O5 — CID 102412062

IUPAC[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate
SMILESC=CCCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C=C)O[C@H]1C=C
InChIInChI=1S/C16H22O5/c1-5-8-9-10-14(18)21-16-13(7-3)20-12(6-2)15(16)19-11(4)17/h5-7,12-13,15-16H,1-3,8-10H2,4H3/t12-,13+,15+,16-/m1/s1
InChIKeyMMFUJOQNLQFHFH-BFJAYTPKSA-N
MW294.35 g/mol
LogP2.33
Rot. Bonds8

About [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate

[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate (PubChem CID 102412062) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate
PubChem CID102412062
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate
SMILESC=CCCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C=C)O[C@H]1C=C
InChIInChI=1S/C16H22O5/c1-5-8-9-10-14(18)21-16-13(7-3)20-12(6-2)15(16)19-11(4)17/h5-7,12-13,15-16H,1-3,8-10H2,4H3/t12-,13+,15+,16-/m1/s1
InChIKeyMMFUJOQNLQFHFH-BFJAYTPKSA-N
XLogP2.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.33
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 [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate
CID 11415222
[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] prop-2-enoate
CID 102412057
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate
CID 134833047
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate
CID 134844892
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate
CID 134844893
[(2R,3R,4R,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate
CID 134844894
[(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate
CID 25232869
[(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
CID 101032744
[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] pent-4-enoate
CID 102412040
[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] hex-5-enoate
CID 102412042
[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-3-enoate
CID 102412058
[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate
CID 102412064

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate?
The IUPAC name of [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate (CID 102412062) is [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate.
What is the SMILES notation for [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate?
The canonical SMILES for [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate is C=CCCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C=C)O[C@H]1C=C.
What is the InChIKey of [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate?
The InChIKey is MMFUJOQNLQFHFH-BFJAYTPKSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-8-9-10-14(18)21-16-13(7-3)20-12(6-2)15(16)19-11(4)17/h5-7,12-13,15-16H,1-3,8-10H2,4H3/t12-,13+,15+,16-/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate?
[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate has a molecular weight of 294.35 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate is sourced from PubChem (CID 102412062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).