methyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate

C15H20O5 — CID 101211815

IUPACmethyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=C2CCC[C@H](OC(C)=O)[C@@]2(C)CCC1=O
InChIInChI=1S/C15H20O5/c1-9(16)20-12-6-4-5-10-13(14(18)19-3)11(17)7-8-15(10,12)2/h12H,4-8H2,1-3H3/t12-,15-/m0/s1
InChIKeyWVAJYWPRJXBCJO-WFASDCNBSA-N
MW280.32 g/mol
LogP1.94
Rot. Bonds2

About methyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate

methyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 101211815) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID101211815
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namemethyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=C2CCC[C@H](OC(C)=O)[C@@]2(C)CCC1=O
InChIInChI=1S/C15H20O5/c1-9(16)20-12-6-4-5-10-13(14(18)19-3)11(17)7-8-15(10,12)2/h12H,4-8H2,1-3H3/t12-,15-/m0/s1
InChIKeyWVAJYWPRJXBCJO-WFASDCNBSA-N
XLogP1.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 2752855
Charminarone
CID 11346474
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
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
(5,8a-Dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl) acetate
CID 317057
ethyl 4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate
CID 317058

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate (CID 101211815) is methyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate is COC(=O)C1=C2CCC[C@H](OC(C)=O)[C@@]2(C)CCC1=O.
What is the InChIKey of methyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is WVAJYWPRJXBCJO-WFASDCNBSA-N. The full InChI is InChI=1S/C15H20O5/c1-9(16)20-12-6-4-5-10-13(14(18)19-3)11(17)7-8-15(10,12)2/h12H,4-8H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of methyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate?
methyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 101211815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).