[(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate

C26H36O7 — CID 122177456

IUPAC[(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate
SMILESCC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@](C)(O)[C@](C)(/C=C/C2=CC(=O)OC2)[C@H]2CCC=C(C)[C@]12C
InChIInChI=1S/C26H36O7/c1-15(2)23(29)33-22-21(32-17(4)27)25(6)16(3)9-8-10-19(25)24(5,26(22,7)30)12-11-18-13-20(28)31-14-18/h9,11-13,15,19,21-22,30H,8,10,14H2,1-7H3/b12-11+/t19-,21+,22+,24-,25+,26+/m1/s1
InChIKeyFSXJYOHRZPZKFQ-GKHVAPFLSA-N
MW460.57 g/mol
LogP3.66
Rot. Bonds5

About [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate

[(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate (PubChem CID 122177456) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate
PubChem CID122177456
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate
SMILESCC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@](C)(O)[C@](C)(/C=C/C2=CC(=O)OC2)[C@H]2CCC=C(C)[C@]12C
InChIInChI=1S/C26H36O7/c1-15(2)23(29)33-22-21(32-17(4)27)25(6)16(3)9-8-10-19(25)24(5,26(22,7)30)12-11-18-13-20(28)31-14-18/h9,11-13,15,19,21-22,30H,8,10,14H2,1-7H3/b12-11+/t19-,21+,22+,24-,25+,26+/m1/s1
InChIKeyFSXJYOHRZPZKFQ-GKHVAPFLSA-N
XLogP3.66
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate?
The IUPAC name of [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate (CID 122177456) is [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate is CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@](C)(O)[C@](C)(/C=C/C2=CC(=O)OC2)[C@H]2CCC=C(C)[C@]12C.
What is the InChIKey of [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate?
The InChIKey is FSXJYOHRZPZKFQ-GKHVAPFLSA-N. The full InChI is InChI=1S/C26H36O7/c1-15(2)23(29)33-22-21(32-17(4)27)25(6)16(3)9-8-10-19(25)24(5,26(22,7)30)12-11-18-13-20(28)31-14-18/h9,11-13,15,19,21-22,30H,8,10,14H2,1-7H3/b12-11+/t19-,21+,22+,24-,25+,26+/m1/s1.
What are the key properties of [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate?
[(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate has a molecular weight of 460.57 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate is sourced from PubChem (CID 122177456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).