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

C18H30O4 — CID 10591062

IUPAC[(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](OC(C)=O)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C18H30O4/c1-12(19)21-11-14-15(22-13(2)20)7-8-16-17(3,4)9-6-10-18(14,16)5/h14-16H,6-11H2,1-5H3/t14-,15-,16-,18+/m0/s1
InChIKeyOQQKGRMBCSOPSZ-NBOOPKSLSA-N
MW310.43 g/mol
LogP3.72
Rot. Bonds3

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

[(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate (PubChem CID 10591062) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is [(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate
PubChem CID10591062
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name[(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](OC(C)=O)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C18H30O4/c1-12(19)21-11-14-15(22-13(2)20)7-8-16-17(3,4)9-6-10-18(14,16)5/h14-16H,6-11H2,1-5H3/t14-,15-,16-,18+/m0/s1
InChIKeyOQQKGRMBCSOPSZ-NBOOPKSLSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

Decahydro-beta-naphthyl acetate
CID 25324
2-Naphthalenol, decahydro-5,5,8a-trimethyl-, 2-acetate
CID 91151
11,12-Diacetoxydrimane
CID 10758347
NCGC00380376-01_C22H40O3_1-Naphthalenepentanol, decahydro-2-hydroxy-gamma,2,5,5,8a-pentamethyl-, alpha-acetate
CID 56776325
[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 21681319
[(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate
CID 162943923
[(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
CID 163011513
2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate
CID 297141
methyl (1R,2S,4aR,4bR,7S,8aR,10aR)-7-acetyloxy-1-(3-methoxy-3-oxopropyl)-1,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carboxylate
CID 44366973
[(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate
CID 46223439
[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 162919545
2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate
CID 162985652

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate?
The IUPAC name of [(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) is [(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate is CC(=O)OC[C@H]1[C@@H](OC(C)=O)CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of [(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate?
The InChIKey is OQQKGRMBCSOPSZ-NBOOPKSLSA-N. The full InChI is InChI=1S/C18H30O4/c1-12(19)21-11-14-15(22-13(2)20)7-8-16-17(3,4)9-6-10-18(14,16)5/h14-16H,6-11H2,1-5H3/t14-,15-,16-,18+/m0/s1.
What are the key properties of [(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate?
[(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate has a molecular weight of 310.43 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate is sourced from PubChem (CID 10591062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).