3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one

C25H36O3 — CID 11014488

IUPAC3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
SMILESC=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@]2(C)/C=C/C1=CC(=O)OC1O
InChIInChI=1S/C25H36O3/c1-17(2)8-6-13-24(4)14-7-9-21-20(24)11-10-18(3)25(21,5)15-12-19-16-22(26)28-23(19)27/h11-12,15-16,18,21,23,27H,1,6-10,13-14H2,2-5H3/b15-12+/t18-,21-,23?,24-,25+/m1/s1
InChIKeyJJUMNBYVBPQEBD-HDZMZLCBSA-N
MW384.56 g/mol
LogP5.87
Rot. Bonds6

About 3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one

3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one (PubChem CID 11014488) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
PubChem CID11014488
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
SMILESC=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@]2(C)/C=C/C1=CC(=O)OC1O
InChIInChI=1S/C25H36O3/c1-17(2)8-6-13-24(4)14-7-9-21-20(24)11-10-18(3)25(21,5)15-12-19-16-22(26)28-23(19)27/h11-12,15-16,18,21,23,27H,1,6-10,13-14H2,2-5H3/b15-12+/t18-,21-,23?,24-,25+/m1/s1
InChIKeyJJUMNBYVBPQEBD-HDZMZLCBSA-N
XLogP5.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one with MolForge

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Related Compounds

(2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one
CID 54587115
3-[(1R)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 10873122
3-[2-[(1S,2R,5S,8aS)-1,2,5-trimethyl-5-(3-methylbut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one
CID 10000234
(2R)-2-hydroxy-3-[(1R)-1-hydroxy-2-[1,2,5-trimethyl-5-(3-methylbut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 134836350
(2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
CID 162987373
2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol
CID 10566454
(S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol
CID 102594190
(6S)-1-ethenyl-6-methyl-6-(4-methylpent-4-enyl)cyclohexene
CID 11458376
(1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid
CID 163087305
(2S)-2-hydroxy-3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,2,6-trimethylcyclohexyl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 71595571
2-[(3R)-3-hydroxy-3-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]propylidene]-6-methyl-8-[(1R,2R)-2-methyl-1-prop-1-en-2-ylcyclopentyl]oct-5-enal
CID 162915373
[(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate
CID 163188444

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one?
The IUPAC name of 3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one (CID 11014488) is 3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one.
What is the SMILES notation for 3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one?
The canonical SMILES for 3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one is C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@]2(C)/C=C/C1=CC(=O)OC1O.
What is the InChIKey of 3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one?
The InChIKey is JJUMNBYVBPQEBD-HDZMZLCBSA-N. The full InChI is InChI=1S/C25H36O3/c1-17(2)8-6-13-24(4)14-7-9-21-20(24)11-10-18(3)25(21,5)15-12-19-16-22(26)28-23(19)27/h11-12,15-16,18,21,23,27H,1,6-10,13-14H2,2-5H3/b15-12+/t18-,21-,23?,24-,25+/m1/s1.
What are the key properties of 3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one?
3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one has a molecular weight of 384.56 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one is sourced from PubChem (CID 11014488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).