(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid

C28H48O3Si — CID 58370705

IUPAC(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4)CCC[C@]12C
InChIInChI=1S/C28H48O3Si/c1-18(28-16-21(28)15-22(17-28)31-32(7,8)26(3,4)5)14-20-10-9-13-27(6)23(11-12-24(20)27)19(2)25(29)30/h14,18-19,21-24H,9-13,15-17H2,1-8H3,(H,29,30)/b20-14+/t18-,19+,21?,22+,23-,24+,27-,28-/m1/s1
InChIKeyJDDSPAHQYCPKSH-MHZKTSTOSA-N
MW460.78 g/mol
LogP7.68
Rot. Bonds6

About (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid

(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid (PubChem CID 58370705) has the molecular formula C28H48O3Si and a molecular weight of 460.78 g/mol. Its IUPAC name is (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid
PubChem CID58370705
Molecular FormulaC28H48O3Si
Molecular Weight460.78 g/mol
Exact Mass460.34
IUPAC Name(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4)CCC[C@]12C
InChIInChI=1S/C28H48O3Si/c1-18(28-16-21(28)15-22(17-28)31-32(7,8)26(3,4)5)14-20-10-9-13-27(6)23(11-12-24(20)27)19(2)25(29)30/h14,18-19,21-24H,9-13,15-17H2,1-8H3,(H,29,30)/b20-14+/t18-,19+,21?,22+,23-,24+,27-,28-/m1/s1
InChIKeyJDDSPAHQYCPKSH-MHZKTSTOSA-N
XLogP7.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.78
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid (CID 58370705) is (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid is C[C@H](C(=O)O)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4)CCC[C@]12C.
What is the InChIKey of (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid?
The InChIKey is JDDSPAHQYCPKSH-MHZKTSTOSA-N. The full InChI is InChI=1S/C28H48O3Si/c1-18(28-16-21(28)15-22(17-28)31-32(7,8)26(3,4)5)14-20-10-9-13-27(6)23(11-12-24(20)27)19(2)25(29)30/h14,18-19,21-24H,9-13,15-17H2,1-8H3,(H,29,30)/b20-14+/t18-,19+,21?,22+,23-,24+,27-,28-/m1/s1.
What are the key properties of (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid?
(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid has a molecular weight of 460.78 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoic acid is sourced from PubChem (CID 58370705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).