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

C24H34O4 — CID 10000234

IUPAC3-[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
SMILESC=C(C)CC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@]2(C)CC(=O)C1=CC(=O)OC1O
InChIInChI=1S/C24H34O4/c1-15(2)10-12-23(4)11-6-7-19-18(23)9-8-16(3)24(19,5)14-20(25)17-13-21(26)28-22(17)27/h9,13,16,19,22,27H,1,6-8,10-12,14H2,2-5H3/t16-,19-,22?,23+,24+/m1/s1
InChIKeyVKPFXAHEVAECFQ-POMFJLJYSA-N
MW386.53 g/mol
LogP4.88
Rot. Bonds6

About 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

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 (PubChem CID 10000234) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID10000234
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name3-[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
SMILESC=C(C)CC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@]2(C)CC(=O)C1=CC(=O)OC1O
InChIInChI=1S/C24H34O4/c1-15(2)10-12-23(4)11-6-7-19-18(23)9-8-16(3)24(19,5)14-20(25)17-13-21(26)28-22(17)27/h9,13,16,19,22,27H,1,6-8,10-12,14H2,2-5H3/t16-,19-,22?,23+,24+/m1/s1
InChIKeyVKPFXAHEVAECFQ-POMFJLJYSA-N
XLogP4.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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
(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
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-[(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
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
(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
(7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene
CID 138964732
(2R)-3-[(2S)-5-[2-[(1aR,4aS,5R,6R,8aR)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
CID 162865110
[(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
(2S)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 162984767
[3-methyl-5-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)pent-2-enyl] phosphono hydrogen phosphate
CID 74344292

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)CC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@]2(C)CC(=O)C1=CC(=O)OC1O.
What is the InChIKey of 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?
The InChIKey is VKPFXAHEVAECFQ-POMFJLJYSA-N. The full InChI is InChI=1S/C24H34O4/c1-15(2)10-12-23(4)11-6-7-19-18(23)9-8-16(3)24(19,5)14-20(25)17-13-21(26)28-22(17)27/h9,13,16,19,22,27H,1,6-8,10-12,14H2,2-5H3/t16-,19-,22?,23+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 386.53 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10000234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).