[(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate

C24H36O7 — CID 162657102

IUPAC[(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate
SMILESCCOC1CC(O)(CCC2=C(C)C(=O)C(O)=C3C(C)(C)[C@H](OC(C)=O)CC[C@]23C)CO1
InChIInChI=1S/C24H36O7/c1-7-29-18-12-24(28,13-30-18)11-8-16-14(2)19(26)20(27)21-22(4,5)17(31-15(3)25)9-10-23(16,21)6/h17-18,27-28H,7-13H2,1-6H3/t17-,18?,23-,24?/m1/s1
InChIKeyNIFOMTGWWSHXPP-DIKVZGKSSA-N
MW436.55 g/mol
LogP3.75
Rot. Bonds6

About [(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate

[(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate (PubChem CID 162657102) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate
PubChem CID162657102
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name[(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate
SMILESCCOC1CC(O)(CCC2=C(C)C(=O)C(O)=C3C(C)(C)[C@H](OC(C)=O)CC[C@]23C)CO1
InChIInChI=1S/C24H36O7/c1-7-29-18-12-24(28,13-30-18)11-8-16-14(2)19(26)20(27)21-22(4,5)17(31-15(3)25)9-10-23(16,21)6/h17-18,27-28H,7-13H2,1-6H3/t17-,18?,23-,24?/m1/s1
InChIKeyNIFOMTGWWSHXPP-DIKVZGKSSA-N
XLogP3.75
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate (CID 162657102) is [(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate is CCOC1CC(O)(CCC2=C(C)C(=O)C(O)=C3C(C)(C)[C@H](OC(C)=O)CC[C@]23C)CO1.
What is the InChIKey of [(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate?
The InChIKey is NIFOMTGWWSHXPP-DIKVZGKSSA-N. The full InChI is InChI=1S/C24H36O7/c1-7-29-18-12-24(28,13-30-18)11-8-16-14(2)19(26)20(27)21-22(4,5)17(31-15(3)25)9-10-23(16,21)6/h17-18,27-28H,7-13H2,1-6H3/t17-,18?,23-,24?/m1/s1.
What are the key properties of [(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate?
[(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate has a molecular weight of 436.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate is sourced from PubChem (CID 162657102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).