(4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one

C18H24O4 — CID 11738257

IUPAC(4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one
SMILESC=C[C@@H](C)[C@@H]1OC(=O)C[C@H](OCc2ccc(OC)cc2)[C@H]1C
InChIInChI=1S/C18H24O4/c1-5-12(2)18-13(3)16(10-17(19)22-18)21-11-14-6-8-15(20-4)9-7-14/h5-9,12-13,16,18H,1,10-11H2,2-4H3/t12-,13-,16+,18+/m1/s1
InChIKeyAJRFMPSDAPSCNG-GQGSAGHOSA-N
MW304.39 g/mol
LogP3.35
Rot. Bonds6

About (4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one

(4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one (PubChem CID 11738257) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one
PubChem CID11738257
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one
SMILESC=C[C@@H](C)[C@@H]1OC(=O)C[C@H](OCc2ccc(OC)cc2)[C@H]1C
InChIInChI=1S/C18H24O4/c1-5-12(2)18-13(3)16(10-17(19)22-18)21-11-14-6-8-15(20-4)9-7-14/h5-9,12-13,16,18H,1,10-11H2,2-4H3/t12-,13-,16+,18+/m1/s1
InChIKeyAJRFMPSDAPSCNG-GQGSAGHOSA-N
XLogP3.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate
CID 11176826
benzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate
CID 101261594
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one
CID 101429250
(4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one
CID 11097870
(3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one
CID 102109955
(4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one
CID 24879792
(1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 44596491
(2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one
CID 177428846
6-[(4-methoxyphenyl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one
CID 12786304
(1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one
CID 11481987
(3aS,4S,5S,6S,7S,7aR)-5,6-bis[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,7-bis(prop-2-enoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 10602538
2-ethyl-3-[(4-methoxyphenyl)methoxy]-2-methylcyclobutan-1-one
CID 66367851

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one?
The IUPAC name of (4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one (CID 11738257) is (4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one.
What is the SMILES notation for (4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one?
The canonical SMILES for (4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one is C=C[C@@H](C)[C@@H]1OC(=O)C[C@H](OCc2ccc(OC)cc2)[C@H]1C.
What is the InChIKey of (4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one?
The InChIKey is AJRFMPSDAPSCNG-GQGSAGHOSA-N. The full InChI is InChI=1S/C18H24O4/c1-5-12(2)18-13(3)16(10-17(19)22-18)21-11-14-6-8-15(20-4)9-7-14/h5-9,12-13,16,18H,1,10-11H2,2-4H3/t12-,13-,16+,18+/m1/s1.
What are the key properties of (4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one?
(4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one has a molecular weight of 304.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one is sourced from PubChem (CID 11738257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).