(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

C17H23NO4 — CID 139089977

IUPAC(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
SMILESO[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)CO[C@]12CCC[C@@H]2O
InChIInChI=1S/C17H23NO4/c19-14-7-4-8-17(14)16(20)15-13(10-21-17)11-22-18(15)9-12-5-2-1-3-6-12/h1-3,5-6,13-16,19-20H,4,7-11H2/t13-,14+,15+,16-,17+/m1/s1
InChIKeyFREFOZNYHXUWFK-HMDCTGQHSA-N
MW305.37 g/mol
LogP1.09
Rot. Bonds2

About (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

(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 (PubChem CID 139089977) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139089977
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(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
SMILESO[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)CO[C@]12CCC[C@@H]2O
InChIInChI=1S/C17H23NO4/c19-14-7-4-8-17(14)16(20)15-13(10-21-17)11-22-18(15)9-12-5-2-1-3-6-12/h1-3,5-6,13-16,19-20H,4,7-11H2/t13-,14+,15+,16-,17+/m1/s1
InChIKeyFREFOZNYHXUWFK-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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834
(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
(4aS,7S,7aS)-1-benzyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazine-4a,7-diol
CID 101838378
(1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol
CID 134841931
(2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol
CID 135017289
(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
(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 139089976
(1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol
CID 139089978
(4aR,6S,7R,7aR)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145831
(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
(2S,3S,4S,5R)-2-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10663296
(1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol
CID 10991409

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)CO[C@]12CCC[C@@H]2O.
What is the InChIKey of (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?
The InChIKey is FREFOZNYHXUWFK-HMDCTGQHSA-N. The full InChI is InChI=1S/C17H23NO4/c19-14-7-4-8-17(14)16(20)15-13(10-21-17)11-22-18(15)9-12-5-2-1-3-6-12/h1-3,5-6,13-16,19-20H,4,7-11H2/t13-,14+,15+,16-,17+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 139089977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).