6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one

C27H34O7 — CID 11655773

IUPAC6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCOc1ccc(CO[C@@H](CCOCc2ccccc2)C[C@H](O)CC2=CC(=O)OC(C)(C)O2)cc1
InChIInChI=1S/C27H34O7/c1-27(2)33-25(17-26(29)34-27)16-22(28)15-24(13-14-31-18-20-7-5-4-6-8-20)32-19-21-9-11-23(30-3)12-10-21/h4-12,17,22,24,28H,13-16,18-19H2,1-3H3/t22-,24-/m0/s1
InChIKeyJWAPMTYDNOOZKE-UPVQGACJSA-N
MW470.56 g/mol
LogP4.52
Rot. Bonds13

About 6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 11655773) has the molecular formula C27H34O7 and a molecular weight of 470.56 g/mol. Its IUPAC name is 6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID11655773
Molecular FormulaC27H34O7
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Name6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCOc1ccc(CO[C@@H](CCOCc2ccccc2)C[C@H](O)CC2=CC(=O)OC(C)(C)O2)cc1
InChIInChI=1S/C27H34O7/c1-27(2)33-25(17-26(29)34-27)16-22(28)15-24(13-14-31-18-20-7-5-4-6-8-20)32-19-21-9-11-23(30-3)12-10-21/h4-12,17,22,24,28H,13-16,18-19H2,1-3H3/t22-,24-/m0/s1
InChIKeyJWAPMTYDNOOZKE-UPVQGACJSA-N
XLogP4.52
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxy-3-phenylmethoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 15062403
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158
(E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol
CID 10982856
(2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal
CID 53359239
6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 6710162
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]hexane-1,2-diol
CID 46211134
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate
CID 141144688
2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one
CID 11026784
(2R)-4-[(4-methoxyphenyl)methoxy]butane-1,2-diol
CID 44629947
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
(2R,4R,8R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,10-bis[(4-methoxyphenyl)methoxy]-6-methylidene-1-phenylmethoxydodecan-4-ol
CID 51042320

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 11655773) is 6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one is COc1ccc(CO[C@@H](CCOCc2ccccc2)C[C@H](O)CC2=CC(=O)OC(C)(C)O2)cc1.
What is the InChIKey of 6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is JWAPMTYDNOOZKE-UPVQGACJSA-N. The full InChI is InChI=1S/C27H34O7/c1-27(2)33-25(17-26(29)34-27)16-22(28)15-24(13-14-31-18-20-7-5-4-6-8-20)32-19-21-9-11-23(30-3)12-10-21/h4-12,17,22,24,28H,13-16,18-19H2,1-3H3/t22-,24-/m0/s1.
What are the key properties of 6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 470.56 g/mol, XLogP of 4.52, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 11655773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).