methyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate

C22H32O6 — CID 102580803

IUPACmethyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)C[C@H](C)C(=O)C[C@@H]1C(C)=CC(=O)[C@H]2[C@@]1(C)CCC[C@]2(C)C(=O)OC
InChIInChI=1S/C22H32O6/c1-13-10-17(24)19-21(3,8-7-9-22(19,4)20(26)28-6)15(13)12-16(23)14(2)11-18(25)27-5/h10,14-15,19H,7-9,11-12H2,1-6H3/t14-,15+,19-,21-,22-/m0/s1
InChIKeyZMRJLIHLGUOEPR-FSASGHHFSA-N
MW392.49 g/mol
LogP3.28
Rot. Bonds6

About methyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate

methyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate (PubChem CID 102580803) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is methyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
PubChem CID102580803
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Namemethyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)C[C@H](C)C(=O)C[C@@H]1C(C)=CC(=O)[C@H]2[C@@]1(C)CCC[C@]2(C)C(=O)OC
InChIInChI=1S/C22H32O6/c1-13-10-17(24)19-21(3,8-7-9-22(19,4)20(26)28-6)15(13)12-16(23)14(2)11-18(25)27-5/h10,14-15,19H,7-9,11-12H2,1-6H3/t14-,15+,19-,21-,22-/m0/s1
InChIKeyZMRJLIHLGUOEPR-FSASGHHFSA-N
XLogP3.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate (CID 102580803) is methyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate is COC(=O)C[C@H](C)C(=O)C[C@@H]1C(C)=CC(=O)[C@H]2[C@@]1(C)CCC[C@]2(C)C(=O)OC.
What is the InChIKey of methyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The InChIKey is ZMRJLIHLGUOEPR-FSASGHHFSA-N. The full InChI is InChI=1S/C22H32O6/c1-13-10-17(24)19-21(3,8-7-9-22(19,4)20(26)28-6)15(13)12-16(23)14(2)11-18(25)27-5/h10,14-15,19H,7-9,11-12H2,1-6H3/t14-,15+,19-,21-,22-/m0/s1.
What are the key properties of methyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate?
methyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate has a molecular weight of 392.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,5R,8aS)-5-[(3S)-5-methoxy-3-methyl-2,5-dioxopentyl]-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 102580803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).