methyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate

C24H38O5 — CID 131735722

IUPACmethyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate
SMILESC=CCCCC(=O)CCC1(C(=O)OC)C[C@]2(C)[C@H](CC[C@H]2OC(C)(C)C)CC1=O
InChIInChI=1S/C24H38O5/c1-7-8-9-10-18(25)13-14-24(21(27)28-6)16-23(5)17(15-19(24)26)11-12-20(23)29-22(2,3)4/h7,17,20H,1,8-16H2,2-6H3/t17-,20-,23-,24?/m1/s1
InChIKeyNEONMYUACAFEBJ-UITZZAOMSA-N
MW406.56 g/mol
LogP4.81
Rot. Bonds9

About methyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate

methyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate (PubChem CID 131735722) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is methyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate
PubChem CID131735722
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Namemethyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate
SMILESC=CCCCC(=O)CCC1(C(=O)OC)C[C@]2(C)[C@H](CC[C@H]2OC(C)(C)C)CC1=O
InChIInChI=1S/C24H38O5/c1-7-8-9-10-18(25)13-14-24(21(27)28-6)16-23(5)17(15-19(24)26)11-12-20(23)29-22(2,3)4/h7,17,20H,1,8-16H2,2-6H3/t17-,20-,23-,24?/m1/s1
InChIKeyNEONMYUACAFEBJ-UITZZAOMSA-N
XLogP4.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate?
The IUPAC name of methyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate (CID 131735722) is methyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate.
What is the SMILES notation for methyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate?
The canonical SMILES for methyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate is C=CCCCC(=O)CCC1(C(=O)OC)C[C@]2(C)[C@H](CC[C@H]2OC(C)(C)C)CC1=O.
What is the InChIKey of methyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate?
The InChIKey is NEONMYUACAFEBJ-UITZZAOMSA-N. The full InChI is InChI=1S/C24H38O5/c1-7-8-9-10-18(25)13-14-24(21(27)28-6)16-23(5)17(15-19(24)26)11-12-20(23)29-22(2,3)4/h7,17,20H,1,8-16H2,2-6H3/t17-,20-,23-,24?/m1/s1.
What are the key properties of methyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate?
methyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate has a molecular weight of 406.56 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,7aR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate is sourced from PubChem (CID 131735722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).