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

C31H52O4Si2 — CID 67108931

IUPAC(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCc1cccc([C@@H](C)[C@@H](/C=C/[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C31H52O4Si2/c1-21-14-13-15-23(18-21)22(2)26(34-36(9,10)30(3,4)5)17-16-24-25-19-29(32)33-27(25)20-28(24)35-37(11,12)31(6,7)8/h13-18,22,24-28H,19-20H2,1-12H3/b17-16+/t22-,24-,25-,26-,27+,28-/m1/s1
InChIKeyRWLIQEGSIGYULJ-KQNATXQCSA-N
MW544.93 g/mol
LogP8.39
Rot. Bonds8

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

(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 67108931) has the molecular formula C31H52O4Si2 and a molecular weight of 544.93 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID67108931
Molecular FormulaC31H52O4Si2
Molecular Weight544.93 g/mol
Exact Mass544.34
IUPAC Name(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCc1cccc([C@@H](C)[C@@H](/C=C/[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C31H52O4Si2/c1-21-14-13-15-23(18-21)22(2)26(34-36(9,10)30(3,4)5)17-16-24-25-19-29(32)33-27(25)20-28(24)35-37(11,12)31(6,7)8/h13-18,22,24-28H,19-20H2,1-12H3/b17-16+/t22-,24-,25-,26-,27+,28-/m1/s1
InChIKeyRWLIQEGSIGYULJ-KQNATXQCSA-N
XLogP8.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.93
LogP ≤ 58.39
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)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-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)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 67108931) is (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is Cc1cccc([C@@H](C)[C@@H](/C=C/[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is RWLIQEGSIGYULJ-KQNATXQCSA-N. The full InChI is InChI=1S/C31H52O4Si2/c1-21-14-13-15-23(18-21)22(2)26(34-36(9,10)30(3,4)5)17-16-24-25-19-29(32)33-27(25)20-28(24)35-37(11,12)31(6,7)8/h13-18,22,24-28H,19-20H2,1-12H3/b17-16+/t22-,24-,25-,26-,27+,28-/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 544.93 g/mol, XLogP of 8.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 67108931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).