methyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate

C17H26O3 — CID 102400433

IUPACmethyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@@H]1CC(C(C)=O)=C(CC(C)C)[C@@H]2CCC[C@@H]12
InChIInChI=1S/C17H26O3/c1-10(2)8-15-12-6-5-7-13(12)16(17(19)20-4)9-14(15)11(3)18/h10,12-13,16H,5-9H2,1-4H3/t12-,13-,16-/m1/s1
InChIKeyXNKLJUBQKQADDW-XJKCOSOUSA-N
MW278.39 g/mol
LogP3.53
Rot. Bonds4

About methyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate

methyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate (PubChem CID 102400433) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
PubChem CID102400433
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@@H]1CC(C(C)=O)=C(CC(C)C)[C@@H]2CCC[C@@H]12
InChIInChI=1S/C17H26O3/c1-10(2)8-15-12-6-5-7-13(12)16(17(19)20-4)9-14(15)11(3)18/h10,12-13,16H,5-9H2,1-4H3/t12-,13-,16-/m1/s1
InChIKeyXNKLJUBQKQADDW-XJKCOSOUSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate with MolForge

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Related Compounds

Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
Methyl 2-[2-(2-ethylhexylidene)-3-oxocyclopentyl]acetate
CID 145994094
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786
Methyl 2-(2-nonylidene-3-oxocyclopentyl)acetate
CID 145980257
Methyl 2-(2-octylidene-3-oxocyclopentyl)acetate
CID 145989790
Ethyl 2,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 13445702
4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one
CID 100071
methyl (4R,9aR)-1-acetyl-2-ethyl-3-oxo-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-4-carboxylate
CID 376192
Trifluoromethyl 2-(2-methyl-3-oxocyclopropen-1-yl)cyclopentane-1-carboxylate
CID 140700039
Methyl 1-acetyl-2-ethyl-3-oxo-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-4-carboxylate
CID 495496
methyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate
CID 102131587
Methyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate
CID 134973890

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate (CID 102400433) is methyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate is COC(=O)[C@@H]1CC(C(C)=O)=C(CC(C)C)[C@@H]2CCC[C@@H]12.
What is the InChIKey of methyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The InChIKey is XNKLJUBQKQADDW-XJKCOSOUSA-N. The full InChI is InChI=1S/C17H26O3/c1-10(2)8-15-12-6-5-7-13(12)16(17(19)20-4)9-14(15)11(3)18/h10,12-13,16H,5-9H2,1-4H3/t12-,13-,16-/m1/s1.
What are the key properties of methyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
methyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 102400433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).