[(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate

C20H28O5 — CID 162874242

IUPAC[(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate
SMILESCC1=C2[C@@H](C[C@H]1O)[C@]1(C)C[C@@H](OC(=O)CC(C)C)[C@H]3[C@@H](C1)C(=O)O[C@@H]23
InChIInChI=1S/C20H28O5/c1-9(2)5-15(22)24-14-8-20(4)7-11-17(14)18(25-19(11)23)16-10(3)13(21)6-12(16)20/h9,11-14,17-18,21H,5-8H2,1-4H3/t11-,12-,13-,14-,17-,18+,20+/m1/s1
InChIKeyWJTCOCPCPLYSKO-GIHXQFLCSA-N
MW348.44 g/mol
LogP2.61
Rot. Bonds3

About [(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate

[(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate (PubChem CID 162874242) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate
PubChem CID162874242
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate
SMILESCC1=C2[C@@H](C[C@H]1O)[C@]1(C)C[C@@H](OC(=O)CC(C)C)[C@H]3[C@@H](C1)C(=O)O[C@@H]23
InChIInChI=1S/C20H28O5/c1-9(2)5-15(22)24-14-8-20(4)7-11-17(14)18(25-19(11)23)16-10(3)13(21)6-12(16)20/h9,11-14,17-18,21H,5-8H2,1-4H3/t11-,12-,13-,14-,17-,18+,20+/m1/s1
InChIKeyWJTCOCPCPLYSKO-GIHXQFLCSA-N
XLogP2.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate?
The IUPAC name of [(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate (CID 162874242) is [(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate.
What is the SMILES notation for [(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate?
The canonical SMILES for [(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate is CC1=C2[C@@H](C[C@H]1O)[C@]1(C)C[C@@H](OC(=O)CC(C)C)[C@H]3[C@@H](C1)C(=O)O[C@@H]23.
What is the InChIKey of [(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate?
The InChIKey is WJTCOCPCPLYSKO-GIHXQFLCSA-N. The full InChI is InChI=1S/C20H28O5/c1-9(2)5-15(22)24-14-8-20(4)7-11-17(14)18(25-19(11)23)16-10(3)13(21)6-12(16)20/h9,11-14,17-18,21H,5-8H2,1-4H3/t11-,12-,13-,14-,17-,18+,20+/m1/s1.
What are the key properties of [(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate?
[(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate has a molecular weight of 348.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate is sourced from PubChem (CID 162874242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).