[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

C25H36O6 — CID 163051577

IUPAC[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
SMILESC=C1CCC2C(C)(CC(O)C(OC(=O)C(C)=CC)C2(C)CO)C1CCC1=CC(=O)OC1
InChIInChI=1S/C25H36O6/c1-6-15(2)23(29)31-22-19(27)12-24(4)18(9-8-17-11-21(28)30-13-17)16(3)7-10-20(24)25(22,5)14-26/h6,11,18-20,22,26-27H,3,7-10,12-14H2,1-2,4-5H3
InChIKeyURUJNQASZVVYAZ-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.48
Rot. Bonds6

About [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

[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 (PubChem CID 163051577) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163051577
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[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
SMILESC=C1CCC2C(C)(CC(O)C(OC(=O)C(C)=CC)C2(C)CO)C1CCC1=CC(=O)OC1
InChIInChI=1S/C25H36O6/c1-6-15(2)23(29)31-22-19(27)12-24(4)18(9-8-17-11-21(28)30-13-17)16(3)7-10-20(24)25(22,5)14-26/h6,11,18-20,22,26-27H,3,7-10,12-14H2,1-2,4-5H3
InChIKeyURUJNQASZVVYAZ-UHFFFAOYSA-N
XLogP3.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
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
[(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
[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
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
[(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
(3E)-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]-1-methoxyethylidene]oxolan-2-one
CID 44575277
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,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
[(4Z)-4-[2-[(1R,5R,6R,8aS)-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 10271833
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C1CCC2C(C)(CC(O)C(OC(=O)C(C)=CC)C2(C)CO)C1CCC1=CC(=O)OC1.
What is the InChIKey of [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?
The InChIKey is URUJNQASZVVYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O6/c1-6-15(2)23(29)31-22-19(27)12-24(4)18(9-8-17-11-21(28)30-13-17)16(3)7-10-20(24)25(22,5)14-26/h6,11,18-20,22,26-27H,3,7-10,12-14H2,1-2,4-5H3.
What are the key properties of [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?
[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 has a molecular weight of 432.56 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163051577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).