[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate

C32H60O4Si2 — CID 22850294

IUPAC[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate
SMILESC=C1C[C@@H]2[C@H](/C=C/CC(C)(CCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1OC(C)=O
InChIInChI=1S/C32H60O4Si2/c1-15-16-19-32(10,36-38(13,14)31(7,8)9)20-17-18-25-26-21-23(2)29(34-24(3)33)27(26)22-28(25)35-37(11,12)30(4,5)6/h17-18,25-29H,2,15-16,19-22H2,1,3-14H3/b18-17+/t25-,26+,27-,28+,29?,32?/m0/s1
InChIKeyQFWAVLGUBBKKGK-ZXPDVROCSA-N
MW565.00 g/mol
LogP9.44
Rot. Bonds11

About [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate

[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate (PubChem CID 22850294) has the molecular formula C32H60O4Si2 and a molecular weight of 565.00 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-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate.

Molecular Properties

Compound Name[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate
PubChem CID22850294
Molecular FormulaC32H60O4Si2
Molecular Weight565.00 g/mol
Exact Mass564.40
IUPAC Name[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate
SMILESC=C1C[C@@H]2[C@H](/C=C/CC(C)(CCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1OC(C)=O
InChIInChI=1S/C32H60O4Si2/c1-15-16-19-32(10,36-38(13,14)31(7,8)9)20-17-18-25-26-21-23(2)29(34-24(3)33)27(26)22-28(25)35-37(11,12)30(4,5)6/h17-18,25-29H,2,15-16,19-22H2,1,3-14H3/b18-17+/t25-,26+,27-,28+,29?,32?/m0/s1
InChIKeyQFWAVLGUBBKKGK-ZXPDVROCSA-N
XLogP9.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.00
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate?
The IUPAC name of [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate (CID 22850294) is [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate.
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-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate?
The canonical SMILES for [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate is C=C1C[C@@H]2[C@H](/C=C/CC(C)(CCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1OC(C)=O.
What is the InChIKey of [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate?
The InChIKey is QFWAVLGUBBKKGK-ZXPDVROCSA-N. The full InChI is InChI=1S/C32H60O4Si2/c1-15-16-19-32(10,36-38(13,14)31(7,8)9)20-17-18-25-26-21-23(2)29(34-24(3)33)27(26)22-28(25)35-37(11,12)30(4,5)6/h17-18,25-29H,2,15-16,19-22H2,1,3-14H3/b18-17+/t25-,26+,27-,28+,29?,32?/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-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate?
[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate has a molecular weight of 565.00 g/mol, XLogP of 9.44, 11 rotatable bonds, 0 hydrogen bond donors, and 4 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-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate is sourced from PubChem (CID 22850294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).