(3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol

C17H23NO4 — CID 139089975

IUPAC(3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol
SMILESO[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)[C@H](O)[C@@]12CCCCO2
InChIInChI=1S/C17H23NO4/c19-15-13-11-22-18(10-12-6-2-1-3-7-12)14(13)16(20)17(15)8-4-5-9-21-17/h1-3,6-7,13-16,19-20H,4-5,8-11H2/t13-,14+,15+,16-,17+/m1/s1
InChIKeyGKOWBGIICRTYLQ-HMDCTGQHSA-N
MW305.37 g/mol
LogP1.09
Rot. Bonds2

About (3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol

(3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol (PubChem CID 139089975) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol.

Molecular Properties

Compound Name(3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol
PubChem CID139089975
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol
SMILESO[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)[C@H](O)[C@@]12CCCCO2
InChIInChI=1S/C17H23NO4/c19-15-13-11-22-18(10-12-6-2-1-3-7-12)14(13)16(20)17(15)8-4-5-9-21-17/h1-3,6-7,13-16,19-20H,4-5,8-11H2/t13-,14+,15+,16-,17+/m1/s1
InChIKeyGKOWBGIICRTYLQ-HMDCTGQHSA-N
XLogP1.09
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1'R,3aR,6R,7S,7aS)-1-benzylspiro[3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole-6,2'-cyclopentane]-1',7-diol
CID 11850529
(3aS,4S,5R,6S,6aS)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol
CID 101504418
(3aR,4S,5R,6S,6aR)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol
CID 101504419
(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
(1'S,3aR,6S,7R,7aS)-1-benzylspiro[3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole-6,2'-cyclopentane]-1',7-diol
CID 139089977
(1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol
CID 139089978
(1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol
CID 139206218
(1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol
CID 139206299
(1R,2S,6S,8R,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecan-8-ol
CID 101934718
(1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol
CID 10498115
(3aS,5S,6R,6aS)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol
CID 10570181
(3aS,5R,6S,6aS)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol
CID 10594363

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol?
The IUPAC name of (3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol (CID 139089975) is (3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol.
What is the SMILES notation for (3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol?
The canonical SMILES for (3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol is O[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)[C@H](O)[C@@]12CCCCO2.
What is the InChIKey of (3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol?
The InChIKey is GKOWBGIICRTYLQ-HMDCTGQHSA-N. The full InChI is InChI=1S/C17H23NO4/c19-15-13-11-22-18(10-12-6-2-1-3-7-12)14(13)16(20)17(15)8-4-5-9-21-17/h1-3,6-7,13-16,19-20H,4-5,8-11H2/t13-,14+,15+,16-,17+/m1/s1.
What are the key properties of (3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol?
(3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol has a molecular weight of 305.37 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol is sourced from PubChem (CID 139089975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).