(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

C24H29NO5 — CID 154632673

IUPAC(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
SMILESCCc1ccc(Cc2cc(C34N=C(C)OC3[C@@H](O)[C@H](O)[C@@H](CO)O4)ccc2C)cc1
InChIInChI=1S/C24H29NO5/c1-4-16-6-8-17(9-7-16)11-18-12-19(10-5-14(18)2)24-23(29-15(3)25-24)22(28)21(27)20(13-26)30-24/h5-10,12,20-23,26-28H,4,11,13H2,1-3H3/t20-,21-,22+,23?,24?/m1/s1
InChIKeyOHPRXYQGCBTQCJ-JBRXAOCBSA-N
MW411.50 g/mol
LogP2.23
Rot. Bonds5

About (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

(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 (PubChem CID 154632673) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154632673
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(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
SMILESCCc1ccc(Cc2cc(C34N=C(C)OC3[C@@H](O)[C@H](O)[C@@H](CO)O4)ccc2C)cc1
InChIInChI=1S/C24H29NO5/c1-4-16-6-8-17(9-7-16)11-18-12-19(10-5-14(18)2)24-23(29-15(3)25-24)22(28)21(27)20(13-26)30-24/h5-10,12,20-23,26-28H,4,11,13H2,1-3H3/t20-,21-,22+,23?,24?/m1/s1
InChIKeyOHPRXYQGCBTQCJ-JBRXAOCBSA-N
XLogP2.23
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
(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
(2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol
CID 56602160
(2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 163770687
(2S,3R,4R,5S,6R)-2-[3-[[4-(1-hydroxycyclobutyl)phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67579450
2-[(4-methylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 140519178
(3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 68792803
(2S,3R,4S,5S,6R)-2-(5-benzyl-2-methylphenyl)-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 59460347
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 86656438

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccc(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)-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?
The InChIKey is OHPRXYQGCBTQCJ-JBRXAOCBSA-N. The full InChI is InChI=1S/C24H29NO5/c1-4-16-6-8-17(9-7-16)11-18-12-19(10-5-14(18)2)24-23(29-15(3)25-24)22(28)21(27)20(13-26)30-24/h5-10,12,20-23,26-28H,4,11,13H2,1-3H3/t20-,21-,22+,23?,24?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.50 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154632673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).