(3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3a,5,6,6a-tetrahydro-3H-pentalen-1-one

C31H58O3Si2 — CID 22850313

IUPAC(3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3a,5,6,6a-tetrahydro-3H-pentalen-1-one
SMILESC=C1C[C@H]2[C@H](CC[C@@]2(/C=C/C(O[Si](C)(C)C(C)(C)C)C(C)(C)CCCC)O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C31H58O3Si2/c1-15-16-19-30(9,10)26(33-35(11,12)28(3,4)5)18-21-31(34-36(13,14)29(6,7)8)20-17-24-25(31)22-23(2)27(24)32/h18,21,24-26H,2,15-17,19-20,22H2,1,3-14H3/b21-18+/t24-,25-,26?,31-/m0/s1
InChIKeyNGYPEWYLQZXIFE-SHUBDCBHSA-N
MW534.97 g/mol
LogP9.47
Rot. Bonds10

About (3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3a,5,6,6a-tetrahydro-3H-pentalen-1-one

(3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3a,5,6,6a-tetrahydro-3H-pentalen-1-one (PubChem CID 22850313) has the molecular formula C31H58O3Si2 and a molecular weight of 534.97 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3a,5,6,6a-tetrahydro-3H-pentalen-1-one.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3a,5,6,6a-tetrahydro-3H-pentalen-1-one
PubChem CID22850313
Molecular FormulaC31H58O3Si2
Molecular Weight534.97 g/mol
Exact Mass534.39
IUPAC Name(3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3a,5,6,6a-tetrahydro-3H-pentalen-1-one
SMILESC=C1C[C@H]2[C@H](CC[C@@]2(/C=C/C(O[Si](C)(C)C(C)(C)C)C(C)(C)CCCC)O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C31H58O3Si2/c1-15-16-19-30(9,10)26(33-35(11,12)28(3,4)5)18-21-31(34-36(13,14)29(6,7)8)20-17-24-25(31)22-23(2)27(24)32/h18,21,24-26H,2,15-17,19-20,22H2,1,3-14H3/b21-18+/t24-,25-,26?,31-/m0/s1
InChIKeyNGYPEWYLQZXIFE-SHUBDCBHSA-N
XLogP9.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 59.47
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,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3a,5,6,6a-tetrahydro-3H-pentalen-1-one?
The IUPAC name of (3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3a,5,6,6a-tetrahydro-3H-pentalen-1-one (CID 22850313) is (3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3a,5,6,6a-tetrahydro-3H-pentalen-1-one.
What is the SMILES notation for (3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3a,5,6,6a-tetrahydro-3H-pentalen-1-one?
The canonical SMILES for (3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3a,5,6,6a-tetrahydro-3H-pentalen-1-one is C=C1C[C@H]2[C@H](CC[C@@]2(/C=C/C(O[Si](C)(C)C(C)(C)C)C(C)(C)CCCC)O[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of (3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3a,5,6,6a-tetrahydro-3H-pentalen-1-one?
The InChIKey is NGYPEWYLQZXIFE-SHUBDCBHSA-N. The full InChI is InChI=1S/C31H58O3Si2/c1-15-16-19-30(9,10)26(33-35(11,12)28(3,4)5)18-21-31(34-36(13,14)29(6,7)8)20-17-24-25(31)22-23(2)27(24)32/h18,21,24-26H,2,15-17,19-20,22H2,1,3-14H3/b21-18+/t24-,25-,26?,31-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3a,5,6,6a-tetrahydro-3H-pentalen-1-one?
(3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3a,5,6,6a-tetrahydro-3H-pentalen-1-one has a molecular weight of 534.97 g/mol, XLogP of 9.47, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3a,5,6,6a-tetrahydro-3H-pentalen-1-one is sourced from PubChem (CID 22850313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).