[(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate

C25H36O5 — CID 162974831

IUPAC[(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1C[C@@H](C)[C@@](C)(CCC2=CC(=O)OC2)[C@@H]2C[C@@H](O)C=C(C)[C@]12C
InChIInChI=1S/C25H36O5/c1-7-15(2)23(28)30-21-11-16(3)24(5,9-8-18-12-22(27)29-14-18)20-13-19(26)10-17(4)25(20,21)6/h7,10,12,16,19-21,26H,8-9,11,13-14H2,1-6H3/b15-7+/t16-,19+,20+,21-,24-,25+/m1/s1
InChIKeyNVEWIEAUNOPBPT-JBLBMRDOSA-N
MW416.56 g/mol
LogP4.51
Rot. Bonds5

About [(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate

[(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate (PubChem CID 162974831) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is [(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate
PubChem CID162974831
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name[(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1C[C@@H](C)[C@@](C)(CCC2=CC(=O)OC2)[C@@H]2C[C@@H](O)C=C(C)[C@]12C
InChIInChI=1S/C25H36O5/c1-7-15(2)23(28)30-21-11-16(3)24(5,9-8-18-12-22(27)29-14-18)20-13-19(26)10-17(4)25(20,21)6/h7,10,12,16,19-21,26H,8-9,11,13-14H2,1-6H3/b15-7+/t16-,19+,20+,21-,24-,25+/m1/s1
InChIKeyNVEWIEAUNOPBPT-JBLBMRDOSA-N
XLogP4.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate (CID 162974831) is [(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1C[C@@H](C)[C@@](C)(CCC2=CC(=O)OC2)[C@@H]2C[C@@H](O)C=C(C)[C@]12C.
What is the InChIKey of [(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate?
The InChIKey is NVEWIEAUNOPBPT-JBLBMRDOSA-N. The full InChI is InChI=1S/C25H36O5/c1-7-15(2)23(28)30-21-11-16(3)24(5,9-8-18-12-22(27)29-14-18)20-13-19(26)10-17(4)25(20,21)6/h7,10,12,16,19-21,26H,8-9,11,13-14H2,1-6H3/b15-7+/t16-,19+,20+,21-,24-,25+/m1/s1.
What are the key properties of [(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate?
[(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate has a molecular weight of 416.56 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162974831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).