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

C14H20O4 — CID 10658459

IUPACmethyl 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C14H20O4/c1-14-8-7-11(15)9(3-6-13(17)18-2)10(14)4-5-12(14)16/h9-10H,3-8H2,1-2H3/t9-,10-,14-/m0/s1
InChIKeyDWBXHJUNLMFRNZ-BHDSKKPTSA-N
MW252.31 g/mol
LogP1.90
Rot. Bonds3

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

methyl 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoate (PubChem CID 10658459) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoate
PubChem CID10658459
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C14H20O4/c1-14-8-7-11(15)9(3-6-13(17)18-2)10(14)4-5-12(14)16/h9-10H,3-8H2,1-2H3/t9-,10-,14-/m0/s1
InChIKeyDWBXHJUNLMFRNZ-BHDSKKPTSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoate?
The IUPAC name of methyl 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoate (CID 10658459) is methyl 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoate?
The canonical SMILES for methyl 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoate is COC(=O)CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of methyl 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoate?
The InChIKey is DWBXHJUNLMFRNZ-BHDSKKPTSA-N. The full InChI is InChI=1S/C14H20O4/c1-14-8-7-11(15)9(3-6-13(17)18-2)10(14)4-5-12(14)16/h9-10H,3-8H2,1-2H3/t9-,10-,14-/m0/s1.
What are the key properties of methyl 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoate?
methyl 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-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-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoate is sourced from PubChem (CID 10658459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).