3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid

C16H26O4 — CID 172907269

IUPAC3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid
SMILESC[C@H](CO)[C@H]1CC[C@H]2[C@H](CCC(=O)O)C(=O)CC[C@]12C
InChIInChI=1S/C16H26O4/c1-10(9-17)12-4-5-13-11(3-6-15(19)20)14(18)7-8-16(12,13)2/h10-13,17H,3-9H2,1-2H3,(H,19,20)/t10-,11+,12-,13+,16-/m1/s1
InChIKeyVTGQQSBXRIXIGO-QCPCCJPKSA-N
MW282.38 g/mol
LogP2.49
Rot. Bonds5

About 3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid

3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid (PubChem CID 172907269) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid
PubChem CID172907269
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid
SMILESC[C@H](CO)[C@H]1CC[C@H]2[C@H](CCC(=O)O)C(=O)CC[C@]12C
InChIInChI=1S/C16H26O4/c1-10(9-17)12-4-5-13-11(3-6-15(19)20)14(18)7-8-16(12,13)2/h10-13,17H,3-9H2,1-2H3,(H,19,20)/t10-,11+,12-,13+,16-/m1/s1
InChIKeyVTGQQSBXRIXIGO-QCPCCJPKSA-N
XLogP2.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid?
The IUPAC name of 3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid (CID 172907269) is 3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid?
The canonical SMILES for 3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid is C[C@H](CO)[C@H]1CC[C@H]2[C@H](CCC(=O)O)C(=O)CC[C@]12C.
What is the InChIKey of 3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid?
The InChIKey is VTGQQSBXRIXIGO-QCPCCJPKSA-N. The full InChI is InChI=1S/C16H26O4/c1-10(9-17)12-4-5-13-11(3-6-15(19)20)14(18)7-8-16(12,13)2/h10-13,17H,3-9H2,1-2H3,(H,19,20)/t10-,11+,12-,13+,16-/m1/s1.
What are the key properties of 3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid?
3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid has a molecular weight of 282.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3aS,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid is sourced from PubChem (CID 172907269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).