methyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate

C16H24O4 — CID 10923955

IUPACmethyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=C2CC[C@H](OC(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C16H24O4/c1-15(2,3)20-12-7-6-10-13(14(18)19-5)11(17)8-9-16(10,12)4/h12H,6-9H2,1-5H3/t12-,16-/m0/s1
InChIKeyNQLHOOHZKJGWQP-LRDDRELGSA-N
MW280.36 g/mol
LogP2.80
Rot. Bonds2

About methyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate

methyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate (PubChem CID 10923955) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
PubChem CID10923955
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=C2CC[C@H](OC(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C16H24O4/c1-15(2,3)20-12-7-6-10-13(14(18)19-5)11(17)8-9-16(10,12)4/h12H,6-9H2,1-5H3/t12-,16-/m0/s1
InChIKeyNQLHOOHZKJGWQP-LRDDRELGSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate (CID 10923955) is methyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate is COC(=O)C1=C2CC[C@H](OC(C)(C)C)[C@@]2(C)CCC1=O.
What is the InChIKey of methyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
The InChIKey is NQLHOOHZKJGWQP-LRDDRELGSA-N. The full InChI is InChI=1S/C16H24O4/c1-15(2,3)20-12-7-6-10-13(14(18)19-5)11(17)8-9-16(10,12)4/h12H,6-9H2,1-5H3/t12-,16-/m0/s1.
What are the key properties of methyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
methyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 10923955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).