methyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate

C14H20O4 — CID 134965942

IUPACmethyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate
SMILESCOC(=O)CC[C@@]12CC(=O)C[C@@H]1C[C@@H](C)CC2=O
InChIInChI=1S/C14H20O4/c1-9-5-10-7-11(15)8-14(10,12(16)6-9)4-3-13(17)18-2/h9-10H,3-8H2,1-2H3/t9-,10+,14-/m1/s1
InChIKeyFUAUSKSYNHMBNU-ISTVAULSSA-N
MW252.31 g/mol
LogP1.90
Rot. Bonds3

About methyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate

methyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate (PubChem CID 134965942) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate
PubChem CID134965942
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate
SMILESCOC(=O)CC[C@@]12CC(=O)C[C@@H]1C[C@@H](C)CC2=O
InChIInChI=1S/C14H20O4/c1-9-5-10-7-11(15)8-14(10,12(16)6-9)4-3-13(17)18-2/h9-10H,3-8H2,1-2H3/t9-,10+,14-/m1/s1
InChIKeyFUAUSKSYNHMBNU-ISTVAULSSA-N
XLogP1.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate with MolForge

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Related Compounds

9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid
CID 11770512
9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate
CID 15944652
3-[(3aR,6R,9S)-3-(1,5-Dimethyl-hexyl)-3a,6,9-trimethyl-7-oxo-dodecahydro-cyclopenta[a]naphthalen-6-yl]-propionic acid methyl ester
CID 44359483
3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid
CID 102495732
methyl (2aS,3R,4aS,6R,7aS,7bR)-3,7b-dimethyl-2-oxo-2a,3,4,4a,5,6,7,7a-octahydro-1H-cyclobuta[e]indene-6-carboxylate
CID 172461728
dimethyl 3-(2-methoxy-2-oxoethyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
CID 13718207
methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate
CID 134999705
3-(7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl)propanoic acid
CID 11708506
(1-Oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate
CID 66603946
3-((3aS,5aS,6R,9aS,9bS)-3a,6-Dimethyl-3,5,7-trioxododecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid
CID 70679407
cis-Ethyl 7-methyl-9-oxospiro[4.5]decane-6-carboxylate
CID 131732745
Methyl 3-(2,4,4-trimethyl-6-oxocyclohexyl)propanoate
CID 141746867

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate?
The IUPAC name of methyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate (CID 134965942) is methyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate.
What is the SMILES notation for methyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate?
The canonical SMILES for methyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate is COC(=O)CC[C@@]12CC(=O)C[C@@H]1C[C@@H](C)CC2=O.
What is the InChIKey of methyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate?
The InChIKey is FUAUSKSYNHMBNU-ISTVAULSSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-5-10-7-11(15)8-14(10,12(16)6-9)4-3-13(17)18-2/h9-10H,3-8H2,1-2H3/t9-,10+,14-/m1/s1.
What are the key properties of methyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate?
methyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate has a molecular weight of 252.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate is sourced from PubChem (CID 134965942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).