tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate

C15H22O4 — CID 24862298

IUPACtert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate
SMILESCC1=CC(=O)O[C@H]2CCCC[C@@]12C(=O)OC(C)(C)C
InChIInChI=1S/C15H22O4/c1-10-9-12(16)18-11-7-5-6-8-15(10,11)13(17)19-14(2,3)4/h9,11H,5-8H2,1-4H3/t11-,15+/m0/s1
InChIKeyLGTRSSGABACBGN-XHDPSFHLSA-N
MW266.34 g/mol
LogP2.76
Rot. Bonds1

About tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate

tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate (PubChem CID 24862298) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate
PubChem CID24862298
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nametert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate
SMILESCC1=CC(=O)O[C@H]2CCCC[C@@]12C(=O)OC(C)(C)C
InChIInChI=1S/C15H22O4/c1-10-9-12(16)18-11-7-5-6-8-15(10,11)13(17)19-14(2,3)4/h9,11H,5-8H2,1-4H3/t11-,15+/m0/s1
InChIKeyLGTRSSGABACBGN-XHDPSFHLSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate with MolForge

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Related Compounds

[(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
CID 155522644
5,6-Dehydro-7-oxoisodrimenin
CID 13005952
methyl (4aR,8aR)-7-(1-methoxy-1-oxopropan-2-yl)-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate
CID 44419530
methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 162957860
methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 162958858
Methyl 7-(1-methoxy-1-oxopropan-2-yl)-8a-methyl-2-(2-methylbut-2-enoyloxy)-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate
CID 162992245
methyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate
CID 162992246
methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 163029327
methyl (3S,8S,8aR)-5-methyl-3-[(2R)-2-methylbutanoyl]oxy-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 163048937
methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate
CID 71697802
tert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate
CID 134940910
dimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate
CID 134956942

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate?
The IUPAC name of tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate (CID 24862298) is tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate.
What is the SMILES notation for tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate?
The canonical SMILES for tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate is CC1=CC(=O)O[C@H]2CCCC[C@@]12C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate?
The InChIKey is LGTRSSGABACBGN-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H22O4/c1-10-9-12(16)18-11-7-5-6-8-15(10,11)13(17)19-14(2,3)4/h9,11H,5-8H2,1-4H3/t11-,15+/m0/s1.
What are the key properties of tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate?
tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate is sourced from PubChem (CID 24862298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).