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

C16H22O5 — CID 10902478

IUPAC[(4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C2CCC[C@H](OC(C)=O)[C@@]2(C)CCC1=O
InChIInChI=1S/C16H22O5/c1-10(17)20-9-12-13-5-4-6-15(21-11(2)18)16(13,3)8-7-14(12)19/h15H,4-9H2,1-3H3/t15-,16-/m0/s1
InChIKeyQNIGLBMRAZZFFS-HOTGVXAUSA-N
MW294.35 g/mol
LogP2.33
Rot. Bonds3

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

[(4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalen-1-yl]methyl acetate (PubChem CID 10902478) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
PubChem CID10902478
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name[(4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C2CCC[C@H](OC(C)=O)[C@@]2(C)CCC1=O
InChIInChI=1S/C16H22O5/c1-10(17)20-9-12-13-5-4-6-15(21-11(2)18)16(13,3)8-7-14(12)19/h15H,4-9H2,1-3H3/t15-,16-/m0/s1
InChIKeyQNIGLBMRAZZFFS-HOTGVXAUSA-N
XLogP2.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

Plectrornatin A
CID 637442
[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 2752855
[(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate
CID 42638465
8a-Methyl-6-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl acetate
CID 317038
Agn-PC-00N1L3
CID 11139543
1-(2,6,6-Trimethyl-3-oxocyclohexen-1-yl)ethyl acetate
CID 14676449
methyl (4aR)-4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate
CID 11368713
[(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate
CID 12939568
tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate
CID 24862298
[(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
CID 46947114
methyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate
CID 132575874
(10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione
CID 135042013

Frequently Asked Questions

What is the IUPAC name of [(4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The IUPAC name of [(4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalen-1-yl]methyl acetate (CID 10902478) is [(4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The canonical SMILES for [(4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalen-1-yl]methyl acetate is CC(=O)OCC1=C2CCC[C@H](OC(C)=O)[C@@]2(C)CCC1=O.
What is the InChIKey of [(4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The InChIKey is QNIGLBMRAZZFFS-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H22O5/c1-10(17)20-9-12-13-5-4-6-15(21-11(2)18)16(13,3)8-7-14(12)19/h15H,4-9H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of [(4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
[(4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalen-1-yl]methyl acetate has a molecular weight of 294.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalen-1-yl]methyl acetate is sourced from PubChem (CID 10902478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).