(1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione

C21H36O7 — CID 22953358

IUPAC(1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione
SMILESCC[C@@H](O)C[C@@H]1CC[C@@H](O)[C@@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@H](O2)[C@H](C)C(=O)O1
InChIInChI=1S/C21H36O7/c1-5-15(22)11-17-6-8-18(23)13(3)20(24)26-12(2)10-16-7-9-19(27-16)14(4)21(25)28-17/h12-19,22-23H,5-11H2,1-4H3/t12-,13+,14-,15+,16-,17-,18+,19-/m0/s1
InChIKeyHQBGZNNKSCTNKH-BKVIYUTGSA-N
MW400.51 g/mol
LogP2.36
Rot. Bonds3

About (1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione

(1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione (PubChem CID 22953358) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is (1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione.

Molecular Properties

Compound Name(1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione
PubChem CID22953358
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name(1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione
SMILESCC[C@@H](O)C[C@@H]1CC[C@@H](O)[C@@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@H](O2)[C@H](C)C(=O)O1
InChIInChI=1S/C21H36O7/c1-5-15(22)11-17-6-8-18(23)13(3)20(24)26-12(2)10-16-7-9-19(27-16)14(4)21(25)28-17/h12-19,22-23H,5-11H2,1-4H3/t12-,13+,14-,15+,16-,17-,18+,19-/m0/s1
InChIKeyHQBGZNNKSCTNKH-BKVIYUTGSA-N
XLogP2.36
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione?
The IUPAC name of (1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione (CID 22953358) is (1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione.
What is the SMILES notation for (1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione?
The canonical SMILES for (1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione is CC[C@@H](O)C[C@@H]1CC[C@@H](O)[C@@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@H](O2)[C@H](C)C(=O)O1.
What is the InChIKey of (1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione?
The InChIKey is HQBGZNNKSCTNKH-BKVIYUTGSA-N. The full InChI is InChI=1S/C21H36O7/c1-5-15(22)11-17-6-8-18(23)13(3)20(24)26-12(2)10-16-7-9-19(27-16)14(4)21(25)28-17/h12-19,22-23H,5-11H2,1-4H3/t12-,13+,14-,15+,16-,17-,18+,19-/m0/s1.
What are the key properties of (1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione?
(1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione has a molecular weight of 400.51 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione is sourced from PubChem (CID 22953358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).