[(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate

C16H20O6 — CID 146245104

IUPAC[(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate
SMILESC=CC(=O)C[C@H]1[C@H](OC(=O)C=C)C(C)OC[C@H]1OC(=O)C=C
InChIInChI=1S/C16H20O6/c1-5-11(17)8-12-13(21-14(18)6-2)9-20-10(4)16(12)22-15(19)7-3/h5-7,10,12-13,16H,1-3,8-9H2,4H3/t10?,12-,13-,16-/m1/s1
InChIKeyWZJHJJONHPRLKJ-MJRKIIJRSA-N
MW308.33 g/mol
LogP1.36
Rot. Bonds7

About [(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate

[(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate (PubChem CID 146245104) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is [(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate
PubChem CID146245104
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name[(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate
SMILESC=CC(=O)C[C@H]1[C@H](OC(=O)C=C)C(C)OC[C@H]1OC(=O)C=C
InChIInChI=1S/C16H20O6/c1-5-11(17)8-12-13(21-14(18)6-2)9-20-10(4)16(12)22-15(19)7-3/h5-7,10,12-13,16H,1-3,8-9H2,4H3/t10?,12-,13-,16-/m1/s1
InChIKeyWZJHJJONHPRLKJ-MJRKIIJRSA-N
XLogP1.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate?
The IUPAC name of [(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate (CID 146245104) is [(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate.
What is the SMILES notation for [(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate?
The canonical SMILES for [(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate is C=CC(=O)C[C@H]1[C@H](OC(=O)C=C)C(C)OC[C@H]1OC(=O)C=C.
What is the InChIKey of [(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate?
The InChIKey is WZJHJJONHPRLKJ-MJRKIIJRSA-N. The full InChI is InChI=1S/C16H20O6/c1-5-11(17)8-12-13(21-14(18)6-2)9-20-10(4)16(12)22-15(19)7-3/h5-7,10,12-13,16H,1-3,8-9H2,4H3/t10?,12-,13-,16-/m1/s1.
What are the key properties of [(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate?
[(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate has a molecular weight of 308.33 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate is sourced from PubChem (CID 146245104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).