[(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate

C17H24O4 — CID 14543714

IUPAC[(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@H]2C1(C)C
InChIInChI=1S/C17H24O4/c1-11(20)21-15-7-8-17(4)13(10-19)12(9-18)5-6-14(17)16(15,2)3/h5,9-10,13-15H,6-8H2,1-4H3/t13-,14-,15-,17+/m0/s1
InChIKeyLWRNXEVCYOKYID-QBYUYEEZSA-N
MW292.38 g/mol
LogP2.70
Rot. Bonds3

About [(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate

[(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate (PubChem CID 14543714) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate
PubChem CID14543714
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@H]2C1(C)C
InChIInChI=1S/C17H24O4/c1-11(20)21-15-7-8-17(4)13(10-19)12(9-18)5-6-14(17)16(15,2)3/h5,9-10,13-15H,6-8H2,1-4H3/t13-,14-,15-,17+/m0/s1
InChIKeyLWRNXEVCYOKYID-QBYUYEEZSA-N
XLogP2.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate with MolForge

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Related Compounds

Scalaradial
CID 21637538
12-epi-Scalaradial
CID 21637539
(+)-Petasin
CID 5281526
Isopetasin
CID 5318627
3-(2-((4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)ethyl)furan-2(5H)-one
CID 21679042
(1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxo-pentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 3009628
[(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e]isobenzofuran-7-yl] acetate
CID 15957671
Plectranthone
CID 10735607
[(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 21679043
[(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 23425818
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylpentanoate
CID 145971665
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylbutanoate
CID 145974452

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate (CID 14543714) is [(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@H]2C1(C)C.
What is the InChIKey of [(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate?
The InChIKey is LWRNXEVCYOKYID-QBYUYEEZSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(20)21-15-7-8-17(4)13(10-19)12(9-18)5-6-14(17)16(15,2)3/h5,9-10,13-15H,6-8H2,1-4H3/t13-,14-,15-,17+/m0/s1.
What are the key properties of [(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate?
[(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 14543714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).