(3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone

C13H16O16 — CID 156761670

IUPAC(3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone
SMILESO=C1OC2(OC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O2)OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16O16/c14-1-2(15)6(19)10(23)27-13(26-9(22)5(1)18)28-11(24)7(20)3(16)4(17)8(21)12(25)29-13/h1-8,14-21H/t1-,2+,3-,4+,5-,6-,7+,8-,13?/m1/s1
InChIKeyZPLOHAAMOKCDQV-RGSMBKFFSA-N
MW428.26 g/mol
LogP-7.32
Rot. Bonds

About (3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone

(3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone (PubChem CID 156761670) has the molecular formula C13H16O16 and a molecular weight of 428.26 g/mol. Its IUPAC name is (3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone.

Molecular Properties

Compound Name(3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone
PubChem CID156761670
Molecular FormulaC13H16O16
Molecular Weight428.26 g/mol
Exact Mass428.04
IUPAC Name(3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone
SMILESO=C1OC2(OC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O2)OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16O16/c14-1-2(15)6(19)10(23)27-13(26-9(22)5(1)18)28-11(24)7(20)3(16)4(17)8(21)12(25)29-13/h1-8,14-21H/t1-,2+,3-,4+,5-,6-,7+,8-,13?/m1/s1
InChIKeyZPLOHAAMOKCDQV-RGSMBKFFSA-N
XLogP-7.32
TPSA267.04 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500428.26
LogP ≤ 5-7.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze (3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone?
The IUPAC name of (3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone (CID 156761670) is (3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone.
What is the SMILES notation for (3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone?
The canonical SMILES for (3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone is O=C1OC2(OC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O2)OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone?
The InChIKey is ZPLOHAAMOKCDQV-RGSMBKFFSA-N. The full InChI is InChI=1S/C13H16O16/c14-1-2(15)6(19)10(23)27-13(26-9(22)5(1)18)28-11(24)7(20)3(16)4(17)8(21)12(25)29-13/h1-8,14-21H/t1-,2+,3-,4+,5-,6-,7+,8-,13?/m1/s1.
What are the key properties of (3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone?
(3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone has a molecular weight of 428.26 g/mol, XLogP of -7.32, 0 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone is sourced from PubChem (CID 156761670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).