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

C24H38O7 — CID 162647054

IUPAC[(2R,4aS,8S,8aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate
SMILESCCOC1CC(O)(CCC2=C(C)C(=O)[C@@H](O)[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]23C)CO1
InChIInChI=1S/C24H38O7/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/h17-18,20-21,27-28H,7-13H2,1-6H3/t17-,18?,20-,21+,23-,24?/m1/s1
InChIKeyQMCWSTVGXAEEFE-HNDLWFRISA-N
MW438.56 g/mol
LogP2.91
Rot. Bonds6

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

[(2R,4aS,8S,8aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate (PubChem CID 162647054) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is [(2R,4aS,8S,8aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aS,8S,8aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate
PubChem CID162647054
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name[(2R,4aS,8S,8aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate
SMILESCCOC1CC(O)(CCC2=C(C)C(=O)[C@@H](O)[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]23C)CO1
InChIInChI=1S/C24H38O7/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/h17-18,20-21,27-28H,7-13H2,1-6H3/t17-,18?,20-,21+,23-,24?/m1/s1
InChIKeyQMCWSTVGXAEEFE-HNDLWFRISA-N
XLogP2.91
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,8S,8aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,4aS,8S,8aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate (CID 162647054) is [(2R,4aS,8S,8aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,4aS,8S,8aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,4aS,8S,8aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate is CCOC1CC(O)(CCC2=C(C)C(=O)[C@@H](O)[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]23C)CO1.
What is the InChIKey of [(2R,4aS,8S,8aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate?
The InChIKey is QMCWSTVGXAEEFE-HNDLWFRISA-N. The full InChI is InChI=1S/C24H38O7/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/h17-18,20-21,27-28H,7-13H2,1-6H3/t17-,18?,20-,21+,23-,24?/m1/s1.
What are the key properties of [(2R,4aS,8S,8aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate?
[(2R,4aS,8S,8aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate has a molecular weight of 438.56 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,8S,8aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate is sourced from PubChem (CID 162647054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).