methyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate

C30H52O4Si — CID 10720312

IUPACmethyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate
SMILESCCCC[C@H](C)C[C@@H](/C=C/[C@H]1C(=O)C[C@@H]2C=C(CCCCC(=O)OC)C[C@@H]21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H52O4Si/c1-9-10-13-22(2)18-25(34-35(7,8)30(3,4)5)16-17-26-27-20-23(19-24(27)21-28(26)31)14-11-12-15-29(32)33-6/h16-17,19,22,24-27H,9-15,18,20-21H2,1-8H3/b17-16+/t22-,24-,25+,26+,27-/m0/s1
InChIKeyLKCDCISBGMOTPE-XFYDDKFPSA-N
MW504.83 g/mol
LogP8.03
Rot. Bonds14

About methyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate

methyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate (PubChem CID 10720312) has the molecular formula C30H52O4Si and a molecular weight of 504.83 g/mol. Its IUPAC name is methyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate
PubChem CID10720312
Molecular FormulaC30H52O4Si
Molecular Weight504.83 g/mol
Exact Mass504.36
IUPAC Namemethyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate
SMILESCCCC[C@H](C)C[C@@H](/C=C/[C@H]1C(=O)C[C@@H]2C=C(CCCCC(=O)OC)C[C@@H]21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H52O4Si/c1-9-10-13-22(2)18-25(34-35(7,8)30(3,4)5)16-17-26-27-20-23(19-24(27)21-28(26)31)14-11-12-15-29(32)33-6/h16-17,19,22,24-27H,9-15,18,20-21H2,1-8H3/b17-16+/t22-,24-,25+,26+,27-/m0/s1
InChIKeyLKCDCISBGMOTPE-XFYDDKFPSA-N
XLogP8.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.83
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate?
The IUPAC name of methyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate (CID 10720312) is methyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate is CCCC[C@H](C)C[C@@H](/C=C/[C@H]1C(=O)C[C@@H]2C=C(CCCCC(=O)OC)C[C@@H]21)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate?
The InChIKey is LKCDCISBGMOTPE-XFYDDKFPSA-N. The full InChI is InChI=1S/C30H52O4Si/c1-9-10-13-22(2)18-25(34-35(7,8)30(3,4)5)16-17-26-27-20-23(19-24(27)21-28(26)31)14-11-12-15-29(32)33-6/h16-17,19,22,24-27H,9-15,18,20-21H2,1-8H3/b17-16+/t22-,24-,25+,26+,27-/m0/s1.
What are the key properties of methyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate?
methyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate has a molecular weight of 504.83 g/mol, XLogP of 8.03, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,6R,6aS)-6-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoate is sourced from PubChem (CID 10720312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).