(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

C34H46N2O8 — CID 139089976

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.O[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)CO[C@]12CCC[C@@H]2O
InChIInChI=1S/2C17H23NO4/c2*19-14-7-4-8-17(14)16(20)15-13(10-21-17)11-22-18(15)9-12-5-2-1-3-6-12/h2*1-3,5-6,13-16,19-20H,4,7-11H2/t2*13-,14+,15+,16-,17+/m11/s1
InChIKeyVLBNCSRJAKIVBK-WQLRWNOFSA-N
MW610.75 g/mol
LogP2.19
Rot. Bonds4

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 139089976) has the molecular formula C34H46N2O8 and a molecular weight of 610.75 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 CID139089976
Molecular FormulaC34H46N2O8
Molecular Weight610.75 g/mol
Exact Mass610.33
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.O[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)CO[C@]12CCC[C@@H]2O
InChIInChI=1S/2C17H23NO4/c2*19-14-7-4-8-17(14)16(20)15-13(10-21-17)11-22-18(15)9-12-5-2-1-3-6-12/h2*1-3,5-6,13-16,19-20H,4,7-11H2/t2*13-,14+,15+,16-,17+/m11/s1
InChIKeyVLBNCSRJAKIVBK-WQLRWNOFSA-N
XLogP2.19
TPSA124.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.75
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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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
(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
(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol
CID 11212792
(3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol
CID 11430560
(1'R,3aS,6R,7S,7aR)-1-benzylspiro[3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole-6,2'-cyclopentane]-1',7-diol
CID 11850528

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 139089976) 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.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 VLBNCSRJAKIVBK-WQLRWNOFSA-N. The full InChI is InChI=1S/2C17H23NO4/c2*19-14-7-4-8-17(14)16(20)15-13(10-21-17)11-22-18(15)9-12-5-2-1-3-6-12/h2*1-3,5-6,13-16,19-20H,4,7-11H2/t2*13-,14+,15+,16-,17+/m11/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 610.75 g/mol, XLogP of 2.19, 4 rotatable bonds, 4 hydrogen bond donors, and 10 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 139089976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).