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

C13H18O5 — CID 11054201

IUPACmethyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C(=C(C)CC[C@H]1O)C(=O)CC[C@@H]2O
InChIInChI=1S/C13H18O5/c1-7-3-5-9(15)13(12(17)18-2)10(16)6-4-8(14)11(7)13/h9-10,15-16H,3-6H2,1-2H3/t9-,10+,13+/m1/s1
InChIKeyKJPPUIZKWNFNPV-NRUUGDAUSA-N
MW254.28 g/mol
LogP0.34
Rot. Bonds1

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

methyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate (PubChem CID 11054201) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate
PubChem CID11054201
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C(=C(C)CC[C@H]1O)C(=O)CC[C@@H]2O
InChIInChI=1S/C13H18O5/c1-7-3-5-9(15)13(12(17)18-2)10(16)6-4-8(14)11(7)13/h9-10,15-16H,3-6H2,1-2H3/t9-,10+,13+/m1/s1
InChIKeyKJPPUIZKWNFNPV-NRUUGDAUSA-N
XLogP0.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Samboginone, (rel)-
CID 52936973
methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate
CID 14705659
methyl (1S,2S,4aR)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate
CID 163046494
(2R)-2-[(5S)-5-(formyloxymethyl)-6-oxo-2-[(1S)-1,3,3-trimethylcyclohexyl]cyclohexen-1-yl]propanoic acid
CID 12085495
Methyl 2-hydroxy-1,4a-dimethyl-5-oxo-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenecarboxylate
CID 145918537
Fimuzjssvaxile-vxgbxaggsa-
CID 21681715
4-Hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 73824258
2-(Oxan-2-yl)-2-[2-(oxan-4-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid
CID 20144647
(1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,5,8-tetrahydro-1H-naphthalen-2-yl) 3,9-dihydroxy-2-methyldecanoate
CID 53993235
tert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
CID 57031762
Ethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate
CID 123157546
methyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate
CID 11143091

Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate?
The IUPAC name of methyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate (CID 11054201) is methyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate is COC(=O)[C@@]12C(=C(C)CC[C@H]1O)C(=O)CC[C@@H]2O.
What is the InChIKey of methyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate?
The InChIKey is KJPPUIZKWNFNPV-NRUUGDAUSA-N. The full InChI is InChI=1S/C13H18O5/c1-7-3-5-9(15)13(12(17)18-2)10(16)6-4-8(14)11(7)13/h9-10,15-16H,3-6H2,1-2H3/t9-,10+,13+/m1/s1.
What are the key properties of methyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate?
methyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate is sourced from PubChem (CID 11054201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).