5-[(3aS,4R,6aS)-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-4-methyl-3-oxopentanoic acid

C29H48O4Si — CID 57284414

IUPAC5-[(3aS,4R,6aS)-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-4-methyl-3-oxopentanoic acid
SMILESCC=C[C@H]1CC[C@H]2CC(=CC(C)C(=O)C(O[Si](C)(C)C(C)(C)C)(C(=O)O)C3CCCCC3)C[C@@H]21
InChIInChI=1S/C29H48O4Si/c1-8-12-22-15-16-23-18-21(19-25(22)23)17-20(2)26(30)29(27(31)32,24-13-10-9-11-14-24)33-34(6,7)28(3,4)5/h8,12,17,20,22-25H,9-11,13-16,18-19H2,1-7H3,(H,31,32)/t20?,22-,23-,25+,29?/m0/s1
InChIKeyIWCOSERHGADNKB-NJVXHILYSA-N
MW488.79 g/mol
LogP7.56
Rot. Bonds8

About 5-[(3aS,4R,6aS)-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-4-methyl-3-oxopentanoic acid

5-[(3aS,4R,6aS)-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-4-methyl-3-oxopentanoic acid (PubChem CID 57284414) has the molecular formula C29H48O4Si and a molecular weight of 488.79 g/mol. Its IUPAC name is 5-[(3aS,4R,6aS)-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-4-methyl-3-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4R,6aS)-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-4-methyl-3-oxopentanoic acid
PubChem CID57284414
Molecular FormulaC29H48O4Si
Molecular Weight488.79 g/mol
Exact Mass488.33
IUPAC Name5-[(3aS,4R,6aS)-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-4-methyl-3-oxopentanoic acid
SMILESCC=C[C@H]1CC[C@H]2CC(=CC(C)C(=O)C(O[Si](C)(C)C(C)(C)C)(C(=O)O)C3CCCCC3)C[C@@H]21
InChIInChI=1S/C29H48O4Si/c1-8-12-22-15-16-23-18-21(19-25(22)23)17-20(2)26(30)29(27(31)32,24-13-10-9-11-14-24)33-34(6,7)28(3,4)5/h8,12,17,20,22-25H,9-11,13-16,18-19H2,1-7H3,(H,31,32)/t20?,22-,23-,25+,29?/m0/s1
InChIKeyIWCOSERHGADNKB-NJVXHILYSA-N
XLogP7.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4R,6aS)-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-4-methyl-3-oxopentanoic acid?
The IUPAC name of 5-[(3aS,4R,6aS)-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-4-methyl-3-oxopentanoic acid (CID 57284414) is 5-[(3aS,4R,6aS)-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-4-methyl-3-oxopentanoic acid.
What is the SMILES notation for 5-[(3aS,4R,6aS)-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-4-methyl-3-oxopentanoic acid?
The canonical SMILES for 5-[(3aS,4R,6aS)-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-4-methyl-3-oxopentanoic acid is CC=C[C@H]1CC[C@H]2CC(=CC(C)C(=O)C(O[Si](C)(C)C(C)(C)C)(C(=O)O)C3CCCCC3)C[C@@H]21.
What is the InChIKey of 5-[(3aS,4R,6aS)-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-4-methyl-3-oxopentanoic acid?
The InChIKey is IWCOSERHGADNKB-NJVXHILYSA-N. The full InChI is InChI=1S/C29H48O4Si/c1-8-12-22-15-16-23-18-21(19-25(22)23)17-20(2)26(30)29(27(31)32,24-13-10-9-11-14-24)33-34(6,7)28(3,4)5/h8,12,17,20,22-25H,9-11,13-16,18-19H2,1-7H3,(H,31,32)/t20?,22-,23-,25+,29?/m0/s1.
What are the key properties of 5-[(3aS,4R,6aS)-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-4-methyl-3-oxopentanoic acid?
5-[(3aS,4R,6aS)-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-4-methyl-3-oxopentanoic acid has a molecular weight of 488.79 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4R,6aS)-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-4-methyl-3-oxopentanoic acid is sourced from PubChem (CID 57284414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).