[(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate

C25H36O5 — CID 163016294

IUPAC[(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate
SMILESC=C1CC[C@H]2[C@](C)(CC[C@@H](OC(=O)/C(C)=C/C)[C@]2(C)CO)[C@@H]1CCC1=CC(=O)OC1
InChIInChI=1S/C25H36O5/c1-6-16(2)23(28)30-21-11-12-24(4)19(9-8-18-13-22(27)29-14-18)17(3)7-10-20(24)25(21,5)15-26/h6,13,19-21,26H,3,7-12,14-15H2,1-2,4-5H3/b16-6+/t19-,20+,21-,24-,25-/m1/s1
InChIKeyYQEKVEAITURWAU-WOYDVJEJSA-N
MW416.56 g/mol
LogP4.51
Rot. Bonds6

About [(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate

[(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate (PubChem CID 163016294) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is [(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate
PubChem CID163016294
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name[(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate
SMILESC=C1CC[C@H]2[C@](C)(CC[C@@H](OC(=O)/C(C)=C/C)[C@]2(C)CO)[C@@H]1CCC1=CC(=O)OC1
InChIInChI=1S/C25H36O5/c1-6-16(2)23(28)30-21-11-12-24(4)19(9-8-18-13-22(27)29-14-18)17(3)7-10-20(24)25(21,5)15-26/h6,13,19-21,26H,3,7-12,14-15H2,1-2,4-5H3/b16-6+/t19-,20+,21-,24-,25-/m1/s1
InChIKeyYQEKVEAITURWAU-WOYDVJEJSA-N
XLogP4.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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 [(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 162984223
[3-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-methylbut-2-enoate
CID 163051577
[(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate
CID 101127099
3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 162859781
tetrakis(4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one);tris(butanedioic acid)
CID 174909926
[4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate
CID 174597287
4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate
CID 174640271
(3R,4S)-3-[(1S)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one
CID 162850871
3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-cyclohexylidenefuran-2-one
CID 146307988
[(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate
CID 90676598
[(4Z)-4-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate
CID 71589914
[(1R,3R,4R,4aS,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 101297701

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate (CID 163016294) is [(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate is C=C1CC[C@H]2[C@](C)(CC[C@@H](OC(=O)/C(C)=C/C)[C@]2(C)CO)[C@@H]1CCC1=CC(=O)OC1.
What is the InChIKey of [(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate?
The InChIKey is YQEKVEAITURWAU-WOYDVJEJSA-N. The full InChI is InChI=1S/C25H36O5/c1-6-16(2)23(28)30-21-11-12-24(4)19(9-8-18-13-22(27)29-14-18)17(3)7-10-20(24)25(21,5)15-26/h6,13,19-21,26H,3,7-12,14-15H2,1-2,4-5H3/b16-6+/t19-,20+,21-,24-,25-/m1/s1.
What are the key properties of [(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate?
[(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate has a molecular weight of 416.56 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163016294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).