[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate

C17H24O5 — CID 102412065

IUPAC[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate
SMILESC=CCCCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C=C)O[C@@H]1C=C
InChIInChI=1S/C17H24O5/c1-5-8-9-10-11-15(19)22-17-14(7-3)21-13(6-2)16(17)20-12(4)18/h5-7,13-14,16-17H,1-3,8-11H2,4H3/t13-,14+,16+,17-/m0/s1
InChIKeyIRMNIYZGKXHOSU-ABFRBSLYSA-N
MW308.37 g/mol
LogP2.72
Rot. Bonds9

About [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate

[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate (PubChem CID 102412065) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate
PubChem CID102412065
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate
SMILESC=CCCCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C=C)O[C@@H]1C=C
InChIInChI=1S/C17H24O5/c1-5-8-9-10-11-15(19)22-17-14(7-3)21-13(6-2)16(17)20-12(4)18/h5-7,13-14,16-17H,1-3,8-11H2,4H3/t13-,14+,16+,17-/m0/s1
InChIKeyIRMNIYZGKXHOSU-ABFRBSLYSA-N
XLogP2.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.72
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 [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate with MolForge

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Related Compounds

[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate
CID 102412067
ethyl hept-6-enoate
CID 560341
[(1R,2S)-2-hex-5-enoyloxycyclopentyl] hex-5-enoate
CID 10880935
hex-5-enyl acetate
CID 537536
dec-9-eneperoxoic acid
CID 177164421
silyl hept-6-enoate
CID 154077289
acetic acid;acetyl hex-5-enoate
CID 174849963
pentadec-14-enyl acetate
CID 87443745
but-3-enyl hept-6-enoate
CID 86101121
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
nonadec-18-enyl acetate
CID 87443633
sulfanyl undec-10-enoate
CID 87067735

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate?
The IUPAC name of [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate (CID 102412065) is [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate.
What is the SMILES notation for [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate?
The canonical SMILES for [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate is C=CCCCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C=C)O[C@@H]1C=C.
What is the InChIKey of [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate?
The InChIKey is IRMNIYZGKXHOSU-ABFRBSLYSA-N. The full InChI is InChI=1S/C17H24O5/c1-5-8-9-10-11-15(19)22-17-14(7-3)21-13(6-2)16(17)20-12(4)18/h5-7,13-14,16-17H,1-3,8-11H2,4H3/t13-,14+,16+,17-/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate?
[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate has a molecular weight of 308.37 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate is sourced from PubChem (CID 102412065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).