(1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol

C12H20O10 — CID 11493544

IUPAC(1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol
SMILESOC[C@H]1O[C@@]2(CO[C@@]3(CO)O[C@H](CO)[C@@H](O2)[C@@H]3O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O10/c13-1-5-7(16)9(17)12(20-5)4-19-11(3-15)10(18)8(22-12)6(2-14)21-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12-/m1/s1
InChIKeyNNHNTWLCXDPRAV-SNOLMJLPSA-N
MW324.28 g/mol
LogP-4.35
Rot. Bonds3

About (1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol

(1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol (PubChem CID 11493544) has the molecular formula C12H20O10 and a molecular weight of 324.28 g/mol. Its IUPAC name is (1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol.

Molecular Properties

Compound Name(1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol
PubChem CID11493544
Molecular FormulaC12H20O10
Molecular Weight324.28 g/mol
Exact Mass324.11
IUPAC Name(1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol
SMILESOC[C@H]1O[C@@]2(CO[C@@]3(CO)O[C@H](CO)[C@@H](O2)[C@@H]3O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O10/c13-1-5-7(16)9(17)12(20-5)4-19-11(3-15)10(18)8(22-12)6(2-14)21-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12-/m1/s1
InChIKeyNNHNTWLCXDPRAV-SNOLMJLPSA-N
XLogP-4.35
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.28
LogP ≤ 5-4.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol?
The IUPAC name of (1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol (CID 11493544) is (1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol.
What is the SMILES notation for (1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol?
The canonical SMILES for (1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol is OC[C@H]1O[C@@]2(CO[C@@]3(CO)O[C@H](CO)[C@@H](O2)[C@@H]3O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol?
The InChIKey is NNHNTWLCXDPRAV-SNOLMJLPSA-N. The full InChI is InChI=1S/C12H20O10/c13-1-5-7(16)9(17)12(20-5)4-19-11(3-15)10(18)8(22-12)6(2-14)21-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12-/m1/s1.
What are the key properties of (1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol?
(1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol has a molecular weight of 324.28 g/mol, XLogP of -4.35, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol is sourced from PubChem (CID 11493544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).