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

C22H38O7 — CID 10693132

IUPAC(1S,2S,5S,8R,9R,12S,14R)-12-ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-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](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1
InChIInChI=1S/C22H38O7/c1-5-15(23)11-17-7-9-19(24)13(3)21(25)28-16(6-2)12-18-8-10-20(27-18)14(4)22(26)29-17/h13-20,23-24H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19-,20+/m1/s1
InChIKeyLCVDIZRTXONOQH-PVVXXXPESA-N
MW414.54 g/mol
LogP2.75
Rot. Bonds4

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

(1S,2S,5S,8R,9R,12S,14R)-12-ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione (PubChem CID 10693132) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is (1S,2S,5S,8R,9R,12S,14R)-12-ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione.

Molecular Properties

Compound Name(1S,2S,5S,8R,9R,12S,14R)-12-ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione
PubChem CID10693132
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name(1S,2S,5S,8R,9R,12S,14R)-12-ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-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](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1
InChIInChI=1S/C22H38O7/c1-5-15(23)11-17-7-9-19(24)13(3)21(25)28-16(6-2)12-18-8-10-20(27-18)14(4)22(26)29-17/h13-20,23-24H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19-,20+/m1/s1
InChIKeyLCVDIZRTXONOQH-PVVXXXPESA-N
XLogP2.75
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2S,5S,8R,9R,12S,14R)-12-ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-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,14R)-12-ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione?
The IUPAC name of (1S,2S,5S,8R,9R,12S,14R)-12-ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione (CID 10693132) is (1S,2S,5S,8R,9R,12S,14R)-12-ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione.
What is the SMILES notation for (1S,2S,5S,8R,9R,12S,14R)-12-ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione?
The canonical SMILES for (1S,2S,5S,8R,9R,12S,14R)-12-ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-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](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1.
What is the InChIKey of (1S,2S,5S,8R,9R,12S,14R)-12-ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione?
The InChIKey is LCVDIZRTXONOQH-PVVXXXPESA-N. The full InChI is InChI=1S/C22H38O7/c1-5-15(23)11-17-7-9-19(24)13(3)21(25)28-16(6-2)12-18-8-10-20(27-18)14(4)22(26)29-17/h13-20,23-24H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19-,20+/m1/s1.
What are the key properties of (1S,2S,5S,8R,9R,12S,14R)-12-ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione?
(1S,2S,5S,8R,9R,12S,14R)-12-ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione has a molecular weight of 414.54 g/mol, XLogP of 2.75, 4 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,14R)-12-ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione is sourced from PubChem (CID 10693132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).