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

C22H30O7 — CID 162992245

IUPACmethyl 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
SMILESCC=C(C)C(=O)OC1CCC2CC(=O)C(C(C)C(=O)OC)=CC2(C)C1C(=O)OC
InChIInChI=1S/C22H30O7/c1-7-12(2)19(24)29-17-9-8-14-10-16(23)15(13(3)20(25)27-5)11-22(14,4)18(17)21(26)28-6/h7,11,13-14,17-18H,8-10H2,1-6H3
InChIKeyDDHBCBRLTQJJBD-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.78
Rot. Bonds5

About 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

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 (PubChem CID 162992245) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID162992245
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Namemethyl 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
SMILESCC=C(C)C(=O)OC1CCC2CC(=O)C(C(C)C(=O)OC)=CC2(C)C1C(=O)OC
InChIInChI=1S/C22H30O7/c1-7-12(2)19(24)29-17-9-8-14-10-16(23)15(13(3)20(25)27-5)11-22(14,4)18(17)21(26)28-6/h7,11,13-14,17-18H,8-10H2,1-6H3
InChIKeyDDHBCBRLTQJJBD-UHFFFAOYSA-N
XLogP2.78
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[(4aR,7S,8R,8aR)-8,8a-dimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid
CID 11739530
[7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate
CID 162847328
(4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid
CID 101267856
(4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate
CID 162952387
(4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate
CID 162994260
[(4S,4aS,5R,6S,8aS)-4-acetyloxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163019284
(9a-methoxy-3,4a,5-trimethyl-2-oxo-1,4,5,6,7,8,8a,9-octahydrobenzo[f]indol-6-yl) 2-methylbut-2-enoate
CID 163053794
(4-acetyloxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 163019282
[(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate
CID 163040440
[(1R,2S,4aS,8aR)-4a-hydroxy-1,7,8a-trimethyl-6-oxo-2,3,4,5-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 11335781
[(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate
CID 162998773
[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-hydroxy-2-methylbutanoate
CID 46850518

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC=C(C)C(=O)OC1CCC2CC(=O)C(C(C)C(=O)OC)=CC2(C)C1C(=O)OC.
What is the InChIKey of 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?
The InChIKey is DDHBCBRLTQJJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O7/c1-7-12(2)19(24)29-17-9-8-14-10-16(23)15(13(3)20(25)27-5)11-22(14,4)18(17)21(26)28-6/h7,11,13-14,17-18H,8-10H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 406.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162992245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).