(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C34H38O4Si — CID 70653964

IUPAC(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1C=CC(=O)CCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H38O4Si/c1-34(2,3)39(27-15-9-5-10-16-27,28-17-11-6-12-18-28)38-32-24-31-30(23-33(36)37-31)29(32)22-21-26(35)20-19-25-13-7-4-8-14-25/h4-18,21-22,29-32H,19-20,23-24H2,1-3H3/t29-,30-,31+,32-/m1/s1
InChIKeyWFHXCWRZKWYZQV-FEFKUCBWSA-N
MW538.76 g/mol
LogP5.64
Rot. Bonds9

About (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70653964) has the molecular formula C34H38O4Si and a molecular weight of 538.76 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70653964
Molecular FormulaC34H38O4Si
Molecular Weight538.76 g/mol
Exact Mass538.25
IUPAC Name(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1C=CC(=O)CCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H38O4Si/c1-34(2,3)39(27-15-9-5-10-16-27,28-17-11-6-12-18-28)38-32-24-31-30(23-33(36)37-31)29(32)22-21-26(35)20-19-25-13-7-4-8-14-25/h4-18,21-22,29-32H,19-20,23-24H2,1-3H3/t29-,30-,31+,32-/m1/s1
InChIKeyWFHXCWRZKWYZQV-FEFKUCBWSA-N
XLogP5.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70653964) is (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-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(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)(C)[Si](O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1C=CC(=O)CCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is WFHXCWRZKWYZQV-FEFKUCBWSA-N. The full InChI is InChI=1S/C34H38O4Si/c1-34(2,3)39(27-15-9-5-10-16-27,28-17-11-6-12-18-28)38-32-24-31-30(23-33(36)37-31)29(32)22-21-26(35)20-19-25-13-7-4-8-14-25/h4-18,21-22,29-32H,19-20,23-24H2,1-3H3/t29-,30-,31+,32-/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 538.76 g/mol, XLogP of 5.64, 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)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70653964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).