[(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate

C16H24O3 — CID 45100731

IUPAC[(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1CCC2=CCC[C@H](C)[C@@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C16H24O3/c1-10-6-5-7-13-8-9-14(19-12(3)18)15(11(2)17)16(10,13)4/h7,10,14-15H,5-6,8-9H2,1-4H3/t10-,14-,15-,16+/m0/s1
InChIKeyRJCHAXHOUPHOOB-BLQKSXIESA-N
MW264.36 g/mol
LogP3.28
Rot. Bonds2

About [(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate

[(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (PubChem CID 45100731) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is [(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID45100731
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name[(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1CCC2=CCC[C@H](C)[C@@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C16H24O3/c1-10-6-5-7-13-8-9-14(19-12(3)18)15(11(2)17)16(10,13)4/h7,10,14-15H,5-6,8-9H2,1-4H3/t10-,14-,15-,16+/m0/s1
InChIKeyRJCHAXHOUPHOOB-BLQKSXIESA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(+)-Petasin
CID 5281526
Isopetasin
CID 5318627
Plectranthone
CID 10735607
[(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
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 12314124
PI 200
CID 126751
Neopetasin
CID 6440434
(3S,3aS,5aR,9aR,9bS)-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 10900577
Lemnal-1(10)-Ene-2,12-Dione
CID 21585566
[(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-methylbut-2-enoate
CID 101928819
Acremeremophilane H
CID 132520161

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (CID 45100731) is [(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is CC(=O)O[C@H]1CCC2=CCC[C@H](C)[C@@]2(C)[C@H]1C(C)=O.
What is the InChIKey of [(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is RJCHAXHOUPHOOB-BLQKSXIESA-N. The full InChI is InChI=1S/C16H24O3/c1-10-6-5-7-13-8-9-14(19-12(3)18)15(11(2)17)16(10,13)4/h7,10,14-15H,5-6,8-9H2,1-4H3/t10-,14-,15-,16+/m0/s1.
What are the key properties of [(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
[(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 264.36 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 45100731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).