(1S,2S,3R,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol

C12H20O10 — CID 11370731

IUPAC(1S,2S,3R,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol
SMILESOC[C@H]1OC2(COC3(CO2)OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O10/c13-1-6-8(16)10(18)12(22-6)4-20-11(3-21-12)9(17)7(15)5(14)2-19-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11?,12?/m1/s1
InChIKeyNMQBLDSHULSXOV-NCEFIRPQSA-N
MW324.28 g/mol
LogP-4.35
Rot. Bonds1

About (1S,2S,3R,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol

(1S,2S,3R,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol (PubChem CID 11370731) has the molecular formula C12H20O10 and a molecular weight of 324.28 g/mol. Its IUPAC name is (1S,2S,3R,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol.

Molecular Properties

Compound Name(1S,2S,3R,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol
PubChem CID11370731
Molecular FormulaC12H20O10
Molecular Weight324.28 g/mol
Exact Mass324.11
IUPAC Name(1S,2S,3R,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol
SMILESOC[C@H]1OC2(COC3(CO2)OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O10/c13-1-6-8(16)10(18)12(22-6)4-20-11(3-21-12)9(17)7(15)5(14)2-19-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11?,12?/m1/s1
InChIKeyNMQBLDSHULSXOV-NCEFIRPQSA-N
XLogP-4.35
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds1
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,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol?
The IUPAC name of (1S,2S,3R,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol (CID 11370731) is (1S,2S,3R,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol.
What is the SMILES notation for (1S,2S,3R,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol?
The canonical SMILES for (1S,2S,3R,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol is OC[C@H]1OC2(COC3(CO2)OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S,3R,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol?
The InChIKey is NMQBLDSHULSXOV-NCEFIRPQSA-N. The full InChI is InChI=1S/C12H20O10/c13-1-6-8(16)10(18)12(22-6)4-20-11(3-21-12)9(17)7(15)5(14)2-19-11/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,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol?
(1S,2S,3R,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol has a molecular weight of 324.28 g/mol, XLogP of -4.35, 1 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,11R,12R,13S)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol is sourced from PubChem (CID 11370731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).