[(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate

C17H28O4 — CID 18666355

IUPAC[(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate
SMILESC[C@@H](COC(=O)C(C)(C)O)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C17H28O4/c1-11(10-21-15(19)16(2,3)20)12-7-8-13-14(18)6-5-9-17(12,13)4/h11-13,20H,5-10H2,1-4H3/t11-,12+,13-,17+/m0/s1
InChIKeyWNAVPQIHAXQVHS-PFHKOEEOSA-N
MW296.41 g/mol
LogP2.72
Rot. Bonds4

About [(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate

[(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate (PubChem CID 18666355) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name[(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate
PubChem CID18666355
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate
SMILESC[C@@H](COC(=O)C(C)(C)O)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C17H28O4/c1-11(10-21-15(19)16(2,3)20)12-7-8-13-14(18)6-5-9-17(12,13)4/h11-13,20H,5-10H2,1-4H3/t11-,12+,13-,17+/m0/s1
InChIKeyWNAVPQIHAXQVHS-PFHKOEEOSA-N
XLogP2.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate?
The IUPAC name of [(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate (CID 18666355) is [(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate.
What is the SMILES notation for [(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate?
The canonical SMILES for [(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate is C[C@@H](COC(=O)C(C)(C)O)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of [(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate?
The InChIKey is WNAVPQIHAXQVHS-PFHKOEEOSA-N. The full InChI is InChI=1S/C17H28O4/c1-11(10-21-15(19)16(2,3)20)12-7-8-13-14(18)6-5-9-17(12,13)4/h11-13,20H,5-10H2,1-4H3/t11-,12+,13-,17+/m0/s1.
What are the key properties of [(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate?
[(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate has a molecular weight of 296.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 18666355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).