ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate

C26H36O7 — CID 10906647

IUPACethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)[C@H](C)[C@@H](OCc1ccc(OC)cc1)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C26H36O7/c1-5-32-26(29)24(28)23(27)19(3)25(33-17-21-11-13-22(30-4)14-12-21)18(2)15-31-16-20-9-7-6-8-10-20/h6-14,18-19,23-25,27-28H,5,15-17H2,1-4H3/t18-,19-,23-,24+,25-/m0/s1
InChIKeyVSGNNFBEACBLEH-HKTXXRBESA-N
MW460.57 g/mol
LogP3.35
Rot. Bonds14

About ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate

ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate (PubChem CID 10906647) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate.

Molecular Properties

Compound Nameethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
PubChem CID10906647
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Nameethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)[C@H](C)[C@@H](OCc1ccc(OC)cc1)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C26H36O7/c1-5-32-26(29)24(28)23(27)19(3)25(33-17-21-11-13-22(30-4)14-12-21)18(2)15-31-16-20-9-7-6-8-10-20/h6-14,18-19,23-25,27-28H,5,15-17H2,1-4H3/t18-,19-,23-,24+,25-/m0/s1
InChIKeyVSGNNFBEACBLEH-HKTXXRBESA-N
XLogP3.35
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate with MolForge

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Related Compounds

methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate
CID 12995255
(2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol
CID 134836814
ethyl (2S,3R,4S)-2,3-bis(methoxymethoxy)-4-methyl-5-phenylmethoxypentanoate
CID 10595340
methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate
CID 11677658
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
(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
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate
CID 15449658
(2R,3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 10491992
(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal
CID 54752965
[(2R,3R,4R,5R)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-yl] propanoate
CID 71726345

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate?
The IUPAC name of ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate (CID 10906647) is ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate.
What is the SMILES notation for ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate?
The canonical SMILES for ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate is CCOC(=O)[C@H](O)[C@@H](O)[C@H](C)[C@@H](OCc1ccc(OC)cc1)[C@@H](C)COCc1ccccc1.
What is the InChIKey of ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate?
The InChIKey is VSGNNFBEACBLEH-HKTXXRBESA-N. The full InChI is InChI=1S/C26H36O7/c1-5-32-26(29)24(28)23(27)19(3)25(33-17-21-11-13-22(30-4)14-12-21)18(2)15-31-16-20-9-7-6-8-10-20/h6-14,18-19,23-25,27-28H,5,15-17H2,1-4H3/t18-,19-,23-,24+,25-/m0/s1.
What are the key properties of ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate?
ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate has a molecular weight of 460.57 g/mol, XLogP of 3.35, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate is sourced from PubChem (CID 10906647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).