(1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol

C12H20O10 — CID 11782294

IUPAC(1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol
SMILESOC[C@H]1O[C@@]2(CO[C@]3(CO2)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1
InChIKeyDKOQIDXJOZQKIG-IYDDCBTQSA-N
MW324.28 g/mol
LogP-4.35
Rot. Bonds2

About (1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol

(1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol (PubChem CID 11782294) has the molecular formula C12H20O10 and a molecular weight of 324.28 g/mol. Its IUPAC name is (1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol.

Molecular Properties

Compound Name(1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol
PubChem CID11782294
Molecular FormulaC12H20O10
Molecular Weight324.28 g/mol
Exact Mass324.11
IUPAC Name(1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol
SMILESOC[C@H]1O[C@@]2(CO[C@]3(CO2)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1
InChIKeyDKOQIDXJOZQKIG-IYDDCBTQSA-N
XLogP-4.35
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
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,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol?
The IUPAC name of (1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol (CID 11782294) is (1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol.
What is the SMILES notation for (1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol?
The canonical SMILES for (1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol is OC[C@H]1O[C@@]2(CO[C@]3(CO2)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol?
The InChIKey is DKOQIDXJOZQKIG-IYDDCBTQSA-N. The full InChI is InChI=1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1.
What are the key properties of (1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol?
(1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol has a molecular weight of 324.28 g/mol, XLogP of -4.35, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol is sourced from PubChem (CID 11782294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).