2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one

C27H32O6 — CID 11026784

IUPAC2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one
SMILESCOc1ccc(CO[C@H](CC(O)Cc2cc(=O)cco2)[C@@H](C)COCc2ccccc2)cc1
InChIInChI=1S/C27H32O6/c1-20(17-31-18-21-6-4-3-5-7-21)27(33-19-22-8-10-25(30-2)11-9-22)16-24(29)15-26-14-23(28)12-13-32-26/h3-14,20,24,27,29H,15-19H2,1-2H3/t20-,24?,27+/m0/s1
InChIKeyKKOJNJWYDHNXMA-OEBHRJGQSA-N
MW452.55 g/mol
LogP4.38
Rot. Bonds13

About 2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one

2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one (PubChem CID 11026784) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one.

Molecular Properties

Compound Name2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one
PubChem CID11026784
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one
SMILESCOc1ccc(CO[C@H](CC(O)Cc2cc(=O)cco2)[C@@H](C)COCc2ccccc2)cc1
InChIInChI=1S/C27H32O6/c1-20(17-31-18-21-6-4-3-5-7-21)27(33-19-22-8-10-25(30-2)11-9-22)16-24(29)15-26-14-23(28)12-13-32-26/h3-14,20,24,27,29H,15-19H2,1-2H3/t20-,24?,27+/m0/s1
InChIKeyKKOJNJWYDHNXMA-OEBHRJGQSA-N
XLogP4.38
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one
CID 10917292
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
(2S,3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylbutan-2-ol
CID 121462720
(4R,6R,7R)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-phenylmethoxyoctan-2-one
CID 139249750
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
(2R)-1-benzylsulfonyl-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 6977010
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
(2R,3S)-3-[(4-bromophenyl)methoxy]-4-[(4-methoxyphenyl)methoxy]butan-2-ol
CID 141348712
ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
CID 10906647
1-methoxy-2-[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-1,4-bis(phenylmethoxy)butan-2-yl]oxybenzene
CID 10506341
(2R)-1-[[(2R)-butan-2-yl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99732497
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one?
The IUPAC name of 2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one (CID 11026784) is 2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one.
What is the SMILES notation for 2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one?
The canonical SMILES for 2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one is COc1ccc(CO[C@H](CC(O)Cc2cc(=O)cco2)[C@@H](C)COCc2ccccc2)cc1.
What is the InChIKey of 2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one?
The InChIKey is KKOJNJWYDHNXMA-OEBHRJGQSA-N. The full InChI is InChI=1S/C27H32O6/c1-20(17-31-18-21-6-4-3-5-7-21)27(33-19-22-8-10-25(30-2)11-9-22)16-24(29)15-26-14-23(28)12-13-32-26/h3-14,20,24,27,29H,15-19H2,1-2H3/t20-,24?,27+/m0/s1.
What are the key properties of 2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one?
2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one has a molecular weight of 452.55 g/mol, XLogP of 4.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one is sourced from PubChem (CID 11026784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).