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

C17H24O5 — CID 102412064

IUPAC[(2S,3R,4S,5R)-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-/m1/s1
InChIKeyIRMNIYZGKXHOSU-YQFWSFKMSA-N
MW308.37 g/mol
LogP2.72
Rot. Bonds9

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

[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate (PubChem CID 102412064) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate
PubChem CID102412064
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(2S,3R,4S,5R)-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-/m1/s1
InChIKeyIRMNIYZGKXHOSU-YQFWSFKMSA-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 [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate with MolForge

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Related Compounds

Adipic acid, di(pent-4-en-2-yl) ester
CID 91713875
Adipic acid, pent-4-en-2-yl pentyl ester
CID 91713927
Adipic acid, hexyl pent-4-en-2-yl ester
CID 91714006
[(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
[(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate
CID 170849877
[(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate
CID 25232869
[(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] hex-5-enoate
CID 102412062
(2-Hexanoyloxy-3-prop-2-enoxypropyl) hexanoate
CID 21163626

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate?
The IUPAC name of [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate (CID 102412064) is [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate.
What is the SMILES notation for [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate?
The canonical SMILES for [(2S,3R,4S,5R)-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 [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate?
The InChIKey is IRMNIYZGKXHOSU-YQFWSFKMSA-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-/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate?
[(2S,3R,4S,5R)-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 [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate is sourced from PubChem (CID 102412064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).