(3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C30H49BrO4Si2 — CID 10461370

IUPAC(3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)CCc1ccc(Br)cc1
InChIInChI=1S/C30H49BrO4Si2/c1-29(2,3)36(7,8)34-23(16-13-21-11-14-22(31)15-12-21)17-18-24-25-19-28(32)33-26(25)20-27(24)35-37(9,10)30(4,5)6/h11-12,14-15,17-18,23-27H,13,16,19-20H2,1-10H3/b18-17+/t23-,24+,25+,26-,27+/m0/s1
InChIKeyFDILDXRGYPRHFD-OJVCXAMZSA-N
MW609.79 g/mol
LogP8.67
Rot. Bonds9

About (3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 10461370) has the molecular formula C30H49BrO4Si2 and a molecular weight of 609.79 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID10461370
Molecular FormulaC30H49BrO4Si2
Molecular Weight609.79 g/mol
Exact Mass608.24
IUPAC Name(3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)CCc1ccc(Br)cc1
InChIInChI=1S/C30H49BrO4Si2/c1-29(2,3)36(7,8)34-23(16-13-21-11-14-22(31)15-12-21)17-18-24-25-19-28(32)33-26(25)20-27(24)35-37(9,10)30(4,5)6/h11-12,14-15,17-18,23-27H,13,16,19-20H2,1-10H3/b18-17+/t23-,24+,25+,26-,27+/m0/s1
InChIKeyFDILDXRGYPRHFD-OJVCXAMZSA-N
XLogP8.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.79
LogP ≤ 58.67
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'}

Analyze (3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 10461370) is (3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)CCc1ccc(Br)cc1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is FDILDXRGYPRHFD-OJVCXAMZSA-N. The full InChI is InChI=1S/C30H49BrO4Si2/c1-29(2,3)36(7,8)34-23(16-13-21-11-14-22(31)15-12-21)17-18-24-25-19-28(32)33-26(25)20-27(24)35-37(9,10)30(4,5)6/h11-12,14-15,17-18,23-27H,13,16,19-20H2,1-10H3/b18-17+/t23-,24+,25+,26-,27+/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 609.79 g/mol, XLogP of 8.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 10461370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).