[(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate

C19H32O4 — CID 10758347

IUPAC[(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1COC(C)=O
InChIInChI=1S/C19H32O4/c1-13(20)22-11-15-7-8-17-18(3,4)9-6-10-19(17,5)16(15)12-23-14(2)21/h15-17H,6-12H2,1-5H3/t15-,16+,17+,19-/m1/s1
InChIKeyAGKSVRUMRFUFDU-VUHPKUFZSA-N
MW324.46 g/mol
LogP3.97
Rot. Bonds4

About [(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate

[(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate (PubChem CID 10758347) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is [(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate
PubChem CID10758347
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name[(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1COC(C)=O
InChIInChI=1S/C19H32O4/c1-13(20)22-11-15-7-8-17-18(3,4)9-6-10-19(17,5)16(15)12-23-14(2)21/h15-17H,6-12H2,1-5H3/t15-,16+,17+,19-/m1/s1
InChIKeyAGKSVRUMRFUFDU-VUHPKUFZSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate with MolForge

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Related Compounds

Myrtanyl acetate
CID 119852
[(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate
CID 10591062
(1S,4aR,5S)-1,4a,6-Trimethyl-5-[2-(2-oxo-tetrahydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 10594033
2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 44585997
[(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate
CID 46223439
2-(6,6-Dimethylbicyclo(3.1.1)hept-2-yl)ethyl acetate
CID 85678
2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate
CID 3114290
(3-(Acetyloxy)-7-(1-(acetyloxy)ethyl)-3a-methyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl)methyl acetate
CID 386105
2-((1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl)ethyl acetate
CID 14563326
2-[(1R,2R,4aS,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl 2,2-dimethylpropanoate
CID 176437284
6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate
CID 15851152
2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]ethyl acetate
CID 7082577

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate?
The IUPAC name of [(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate (CID 10758347) is [(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate.
What is the SMILES notation for [(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate?
The canonical SMILES for [(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate is CC(=O)OC[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1COC(C)=O.
What is the InChIKey of [(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate?
The InChIKey is AGKSVRUMRFUFDU-VUHPKUFZSA-N. The full InChI is InChI=1S/C19H32O4/c1-13(20)22-11-15-7-8-17-18(3,4)9-6-10-19(17,5)16(15)12-23-14(2)21/h15-17H,6-12H2,1-5H3/t15-,16+,17+,19-/m1/s1.
What are the key properties of [(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate?
[(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate has a molecular weight of 324.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aS,8aS)-1-(acetyloxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methyl acetate is sourced from PubChem (CID 10758347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).