methyl 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-3-oxopentanoate

C29H48O4Si — CID 57133268

IUPACmethyl 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-3-oxopentanoate
SMILESCC=C[C@H]1CC[C@H]2CC(=CCC(=O)C(O[Si](C)(C)C(C)(C)C)(C(=O)OC)C3CCCCC3)C[C@@H]21
InChIInChI=1S/C29H48O4Si/c1-8-12-22-16-17-23-19-21(20-25(22)23)15-18-26(30)29(27(31)32-5,24-13-10-9-11-14-24)33-34(6,7)28(2,3)4/h8,12,15,22-25H,9-11,13-14,16-20H2,1-7H3/t22-,23-,25+,29?/m0/s1
InChIKeyKDVFBBBAGYACQT-RQWQHROZSA-N
MW488.79 g/mol
LogP7.40
Rot. Bonds8

About methyl 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-3-oxopentanoate

methyl 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-3-oxopentanoate (PubChem CID 57133268) has the molecular formula C29H48O4Si and a molecular weight of 488.79 g/mol. Its IUPAC name is methyl 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-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 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-3-oxopentanoate
PubChem CID57133268
Molecular FormulaC29H48O4Si
Molecular Weight488.79 g/mol
Exact Mass488.33
IUPAC Namemethyl 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-3-oxopentanoate
SMILESCC=C[C@H]1CC[C@H]2CC(=CCC(=O)C(O[Si](C)(C)C(C)(C)C)(C(=O)OC)C3CCCCC3)C[C@@H]21
InChIInChI=1S/C29H48O4Si/c1-8-12-22-16-17-23-19-21(20-25(22)23)15-18-26(30)29(27(31)32-5,24-13-10-9-11-14-24)33-34(6,7)28(2,3)4/h8,12,15,22-25H,9-11,13-14,16-20H2,1-7H3/t22-,23-,25+,29?/m0/s1
InChIKeyKDVFBBBAGYACQT-RQWQHROZSA-N
XLogP7.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze methyl 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-3-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-3-oxopentanoate?
The IUPAC name of methyl 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-3-oxopentanoate (CID 57133268) is methyl 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-3-oxopentanoate.
What is the SMILES notation for methyl 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-3-oxopentanoate?
The canonical SMILES for methyl 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-3-oxopentanoate is CC=C[C@H]1CC[C@H]2CC(=CCC(=O)C(O[Si](C)(C)C(C)(C)C)(C(=O)OC)C3CCCCC3)C[C@@H]21.
What is the InChIKey of methyl 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-3-oxopentanoate?
The InChIKey is KDVFBBBAGYACQT-RQWQHROZSA-N. The full InChI is InChI=1S/C29H48O4Si/c1-8-12-22-16-17-23-19-21(20-25(22)23)15-18-26(30)29(27(31)32-5,24-13-10-9-11-14-24)33-34(6,7)28(2,3)4/h8,12,15,22-25H,9-11,13-14,16-20H2,1-7H3/t22-,23-,25+,29?/m0/s1.
What are the key properties of methyl 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-3-oxopentanoate?
methyl 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-3-oxopentanoate has a molecular weight of 488.79 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-3-oxopentanoate is sourced from PubChem (CID 57133268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).