(5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol

C23H27NO6 — CID 154632669

IUPAC(5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol
SMILESCOc1ccc(Cc2cc(C34N=C(C)OC3[C@@H](O)[C@H](O)[C@@H](CO)O4)ccc2C)cc1
InChIInChI=1S/C23H27NO6/c1-13-4-7-17(11-16(13)10-15-5-8-18(28-3)9-6-15)23-22(29-14(2)24-23)21(27)20(26)19(12-25)30-23/h4-9,11,19-22,25-27H,10,12H2,1-3H3/t19-,20-,21+,22?,23?/m1/s1
InChIKeyVMASLIDGSDMLKL-OKXYMDNISA-N
MW413.47 g/mol
LogP1.68
Rot. Bonds5

About (5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol

(5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol (PubChem CID 154632669) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol.

Molecular Properties

Compound Name(5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol
PubChem CID154632669
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol
SMILESCOc1ccc(Cc2cc(C34N=C(C)OC3[C@@H](O)[C@H](O)[C@@H](CO)O4)ccc2C)cc1
InChIInChI=1S/C23H27NO6/c1-13-4-7-17(11-16(13)10-15-5-8-18(28-3)9-6-15)23-22(29-14(2)24-23)21(27)20(26)19(12-25)30-23/h4-9,11,19-22,25-27H,10,12H2,1-3H3/t19-,20-,21+,22?,23?/m1/s1
InChIKeyVMASLIDGSDMLKL-OKXYMDNISA-N
XLogP1.68
TPSA100.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol with MolForge

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Related Compounds

(5R,6S,7S)-3a-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol
CID 154632673
(2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 56599351
(5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol
CID 154632672
(5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol
CID 175834474
2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 77178969
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 163727935
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 58452231
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-prop-2-enoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 86729319
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyrimidin-5-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 140509295
2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 67131591
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol
CID 85473067

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol?
The IUPAC name of (5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol (CID 154632669) is (5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol.
What is the SMILES notation for (5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol?
The canonical SMILES for (5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol is COc1ccc(Cc2cc(C34N=C(C)OC3[C@@H](O)[C@H](O)[C@@H](CO)O4)ccc2C)cc1.
What is the InChIKey of (5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol?
The InChIKey is VMASLIDGSDMLKL-OKXYMDNISA-N. The full InChI is InChI=1S/C23H27NO6/c1-13-4-7-17(11-16(13)10-15-5-8-18(28-3)9-6-15)23-22(29-14(2)24-23)21(27)20(26)19(12-25)30-23/h4-9,11,19-22,25-27H,10,12H2,1-3H3/t19-,20-,21+,22?,23?/m1/s1.
What are the key properties of (5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol?
(5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol has a molecular weight of 413.47 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-5-(hydroxymethyl)-3a-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol is sourced from PubChem (CID 154632669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).