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

C31H56O3Si2 — CID 22850315

IUPAC(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=CC(C/C=C/[C@H]1[C@@H]2CC(=C)C(=O)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)(CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H56O3Si2/c1-14-16-19-31(15-2,34-36(12,13)30(7,8)9)20-17-18-24-25-21-23(3)28(32)26(25)22-27(24)33-35(10,11)29(4,5)6/h15,17-18,24-27H,2-3,14,16,19-22H2,1,4-13H3/b18-17+/t24-,25-,26-,27+,31?/m0/s1
InChIKeyBFTBMIBQNBWSOK-BXUGWBIYSA-N
MW532.96 g/mol
LogP9.24
Rot. Bonds11

About (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-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)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 22850315) has the molecular formula C31H56O3Si2 and a molecular weight of 532.96 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-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)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
PubChem CID22850315
Molecular FormulaC31H56O3Si2
Molecular Weight532.96 g/mol
Exact Mass532.38
IUPAC Name(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=CC(C/C=C/[C@H]1[C@@H]2CC(=C)C(=O)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)(CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H56O3Si2/c1-14-16-19-31(15-2,34-36(12,13)30(7,8)9)20-17-18-24-25-21-23(3)28(32)26(25)22-27(24)33-35(10,11)29(4,5)6/h15,17-18,24-27H,2-3,14,16,19-22H2,1,4-13H3/b18-17+/t24-,25-,26-,27+,31?/m0/s1
InChIKeyBFTBMIBQNBWSOK-BXUGWBIYSA-N
XLogP9.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.96
LogP ≤ 59.24
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)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-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)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (CID 22850315) is (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-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)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-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)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is C=CC(C/C=C/[C@H]1[C@@H]2CC(=C)C(=O)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)(CCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is BFTBMIBQNBWSOK-BXUGWBIYSA-N. The full InChI is InChI=1S/C31H56O3Si2/c1-14-16-19-31(15-2,34-36(12,13)30(7,8)9)20-17-18-24-25-21-23(3)28(32)26(25)22-27(24)33-35(10,11)29(4,5)6/h15,17-18,24-27H,2-3,14,16,19-22H2,1,4-13H3/b18-17+/t24-,25-,26-,27+,31?/m0/s1.
What are the key properties of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-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)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 532.96 g/mol, XLogP of 9.24, 11 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)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 22850315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).