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

C30H56O3Si2 — CID 22850312

IUPAC(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C[C@H]2[C@H](/C=C/C(C)(CCCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1=O
InChIInChI=1S/C30H56O3Si2/c1-14-15-16-18-30(9,33-35(12,13)29(6,7)8)19-17-23-24-20-22(2)27(31)25(24)21-26(23)32-34(10,11)28(3,4)5/h17,19,23-26H,2,14-16,18,20-21H2,1,3-13H3/b19-17+/t23-,24-,25-,26+,30?/m0/s1
InChIKeyBNTDIXYIRSYNTO-ZTZUKGJHSA-N
MW520.95 g/mol
LogP9.08
Rot. Bonds10

About (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-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)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 22850312) has the molecular formula C30H56O3Si2 and a molecular weight of 520.95 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-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)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
PubChem CID22850312
Molecular FormulaC30H56O3Si2
Molecular Weight520.95 g/mol
Exact Mass520.38
IUPAC Name(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C[C@H]2[C@H](/C=C/C(C)(CCCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1=O
InChIInChI=1S/C30H56O3Si2/c1-14-15-16-18-30(9,33-35(12,13)29(6,7)8)19-17-23-24-20-22(2)27(31)25(24)21-26(23)32-34(10,11)28(3,4)5/h17,19,23-26H,2,14-16,18,20-21H2,1,3-13H3/b19-17+/t23-,24-,25-,26+,30?/m0/s1
InChIKeyBNTDIXYIRSYNTO-ZTZUKGJHSA-N
XLogP9.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.95
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'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)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-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)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (CID 22850312) is (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-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)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-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)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is C=C1C[C@H]2[C@H](/C=C/C(C)(CCCCC)O[Si](C)(C)C(C)(C)C)[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)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is BNTDIXYIRSYNTO-ZTZUKGJHSA-N. The full InChI is InChI=1S/C30H56O3Si2/c1-14-15-16-18-30(9,33-35(12,13)29(6,7)8)19-17-23-24-20-22(2)27(31)25(24)21-26(23)32-34(10,11)28(3,4)5/h17,19,23-26H,2,14-16,18,20-21H2,1,3-13H3/b19-17+/t23-,24-,25-,26+,30?/m0/s1.
What are the key properties of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-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)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 520.95 g/mol, XLogP of 9.08, 10 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)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 22850312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).