(4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol

C21H25NO5 — CID 134833173

IUPAC(4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol
SMILESOC[C@@]1(O)C2CON(Cc3ccccc3)C2[C@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H25NO5/c23-14-21(25)17-13-27-22(11-15-7-3-1-4-8-15)18(17)19(24)20(21)26-12-16-9-5-2-6-10-16/h1-10,17-20,23-25H,11-14H2/t17?,18?,19-,20+,21+/m0/s1
InChIKeyWESPEATVGINKLC-JRGKDQQJSA-N
MW371.43 g/mol
LogP1.10
Rot. Bonds6

About (4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol

(4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol (PubChem CID 134833173) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol.

Molecular Properties

Compound Name(4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol
PubChem CID134833173
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol
SMILESOC[C@@]1(O)C2CON(Cc3ccccc3)C2[C@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H25NO5/c23-14-21(25)17-13-27-22(11-15-7-3-1-4-8-15)18(17)19(24)20(21)26-12-16-9-5-2-6-10-16/h1-10,17-20,23-25H,11-14H2/t17?,18?,19-,20+,21+/m0/s1
InChIKeyWESPEATVGINKLC-JRGKDQQJSA-N
XLogP1.10
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane
CID 46188162
(3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol
CID 10689562
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
(3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole
CID 101489176
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
(3S,4R,5S,6S)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 154701983
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
CID 45101725

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol?
The IUPAC name of (4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol (CID 134833173) is (4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol.
What is the SMILES notation for (4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol?
The canonical SMILES for (4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol is OC[C@@]1(O)C2CON(Cc3ccccc3)C2[C@H](O)[C@H]1OCc1ccccc1.
What is the InChIKey of (4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol?
The InChIKey is WESPEATVGINKLC-JRGKDQQJSA-N. The full InChI is InChI=1S/C21H25NO5/c23-14-21(25)17-13-27-22(11-15-7-3-1-4-8-15)18(17)19(24)20(21)26-12-16-9-5-2-6-10-16/h1-10,17-20,23-25H,11-14H2/t17?,18?,19-,20+,21+/m0/s1.
What are the key properties of (4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol?
(4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol has a molecular weight of 371.43 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol is sourced from PubChem (CID 134833173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).