[(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

C23H36O5 — CID 71578805

IUPAC[(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
SMILESCOCC1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3O
InChIInChI=1S/C23H36O5/c1-14(24)28-13-21(2)8-5-9-22(3)17-7-6-15-11-23(17,19(25)10-18(21)22)20(26)16(15)12-27-4/h15-19,25H,5-13H2,1-4H3/t15-,16?,17+,18-,19-,21-,22+,23-/m1/s1
InChIKeyGDGOVQAHSVMHTH-GMLUZKLCSA-N
MW392.54 g/mol
LogP3.37
Rot. Bonds4

About [(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

[(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate (PubChem CID 71578805) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is [(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID71578805
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name[(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
SMILESCOCC1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3O
InChIInChI=1S/C23H36O5/c1-14(24)28-13-21(2)8-5-9-22(3)17-7-6-15-11-23(17,19(25)10-18(21)22)20(26)16(15)12-27-4/h15-19,25H,5-13H2,1-4H3/t15-,16?,17+,18-,19-,21-,22+,23-/m1/s1
InChIKeyGDGOVQAHSVMHTH-GMLUZKLCSA-N
XLogP3.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The IUPAC name of [(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate (CID 71578805) is [(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate.
What is the SMILES notation for [(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The canonical SMILES for [(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate is COCC1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3O.
What is the InChIKey of [(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The InChIKey is GDGOVQAHSVMHTH-GMLUZKLCSA-N. The full InChI is InChI=1S/C23H36O5/c1-14(24)28-13-21(2)8-5-9-22(3)17-7-6-15-11-23(17,19(25)10-18(21)22)20(26)16(15)12-27-4/h15-19,25H,5-13H2,1-4H3/t15-,16?,17+,18-,19-,21-,22+,23-/m1/s1.
What are the key properties of [(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
[(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate has a molecular weight of 392.54 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate is sourced from PubChem (CID 71578805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).