(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one

C30H54O3Si2 — CID 22850308

IUPAC(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C[C@H]2[C@H](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCCC3)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1=O
InChIInChI=1S/C30H54O3Si2/c1-21-19-24-23(27(20-25(24)28(21)31)33-35(10,11)30(5,6)7)17-18-26(22-15-13-12-14-16-22)32-34(8,9)29(2,3)4/h17-18,22-27H,1,12-16,19-20H2,2-11H3/b18-17+/t23-,24-,25-,26+,27+/m0/s1
InChIKeyABKMNSWHHHXPMQ-XMAQMYBASA-N
MW518.93 g/mol
LogP8.69
Rot. Bonds7

About (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one

(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 22850308) has the molecular formula C30H54O3Si2 and a molecular weight of 518.93 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
PubChem CID22850308
Molecular FormulaC30H54O3Si2
Molecular Weight518.93 g/mol
Exact Mass518.36
IUPAC Name(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C[C@H]2[C@H](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCCC3)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1=O
InChIInChI=1S/C30H54O3Si2/c1-21-19-24-23(27(20-25(24)28(21)31)33-35(10,11)30(5,6)7)17-18-26(22-15-13-12-14-16-22)32-34(8,9)29(2,3)4/h17-18,22-27H,1,12-16,19-20H2,2-11H3/b18-17+/t23-,24-,25-,26+,27+/m0/s1
InChIKeyABKMNSWHHHXPMQ-XMAQMYBASA-N
XLogP8.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.93
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (CID 22850308) is (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is C=C1C[C@H]2[C@H](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCCC3)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1=O.
What is the InChIKey of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is ABKMNSWHHHXPMQ-XMAQMYBASA-N. The full InChI is InChI=1S/C30H54O3Si2/c1-21-19-24-23(27(20-25(24)28(21)31)33-35(10,11)30(5,6)7)17-18-26(22-15-13-12-14-16-22)32-34(8,9)29(2,3)4/h17-18,22-27H,1,12-16,19-20H2,2-11H3/b18-17+/t23-,24-,25-,26+,27+/m0/s1.
What are the key properties of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 518.93 g/mol, XLogP of 8.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 22850308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).