[(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate

C17H26O3 — CID 45258435

IUPAC[(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@H]1C(=O)CCC2=CCC[C@H](C)[C@]21C
InChIInChI=1S/C17H26O3/c1-11(10-20-13(3)18)16-15(19)9-8-14-7-5-6-12(2)17(14,16)4/h7,11-12,16H,5-6,8-10H2,1-4H3/t11-,12+,16+,17-/m1/s1
InChIKeyLSIBEDRSTFWRIE-FCLUMBPUSA-N
MW278.39 g/mol
LogP3.53
Rot. Bonds3

About [(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate

[(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate (PubChem CID 45258435) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate
PubChem CID45258435
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@H]1C(=O)CCC2=CCC[C@H](C)[C@]21C
InChIInChI=1S/C17H26O3/c1-11(10-20-13(3)18)16-15(19)9-8-14-7-5-6-12(2)17(14,16)4/h7,11-12,16H,5-6,8-10H2,1-4H3/t11-,12+,16+,17-/m1/s1
InChIKeyLSIBEDRSTFWRIE-FCLUMBPUSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.53
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

Methyl Abietate
CID 173058
Ethyl abietate
CID 61182
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester
CID 49998
(+)-Petasin
CID 5281526
Isopetasin
CID 5318627
Plectranthone
CID 10735607
Methyl abieta-7,13-dien-18-oate
CID 516981
Methyl isopimarate
CID 3032412
Methyl pimarate
CID 11023516
Methyl isodextropimarate
CID 13710744
Methyl dihydroabietate
CID 22216196
(8a-[(acetyloxy)methyl]-5-methyl-6-oxo-2,3,4,6,7,8-hexahydro-1(1H)-naphthalenyl)methyl acetate
CID 4329065

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate?
The IUPAC name of [(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate (CID 45258435) is [(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate is CC(=O)OC[C@@H](C)[C@H]1C(=O)CCC2=CCC[C@H](C)[C@]21C.
What is the InChIKey of [(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate?
The InChIKey is LSIBEDRSTFWRIE-FCLUMBPUSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(10-20-13(3)18)16-15(19)9-8-14-7-5-6-12(2)17(14,16)4/h7,11-12,16H,5-6,8-10H2,1-4H3/t11-,12+,16+,17-/m1/s1.
What are the key properties of [(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate?
[(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate is sourced from PubChem (CID 45258435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).