methyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

C33H44O6Si — CID 102409805

IUPACmethyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCCCCC/C=C/[C@@H]1OC(=O)[C@@]2(C(=O)OC)C[C@H](O)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]12
InChIInChI=1S/C33H44O6Si/c1-6-7-8-9-16-21-28-29-26(27(34)22-33(29,30(35)37-5)31(36)39-28)23-38-40(32(2,3)4,24-17-12-10-13-18-24)25-19-14-11-15-20-25/h10-21,26-29,34H,6-9,22-23H2,1-5H3/b21-16+/t26-,27-,28-,29-,33-/m0/s1
InChIKeyXQUIZSQYZNBLQW-DZNWMHPDSA-N
MW564.80 g/mol
LogP4.78
Rot. Bonds11

About methyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

methyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 102409805) has the molecular formula C33H44O6Si and a molecular weight of 564.80 g/mol. Its IUPAC name is methyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
PubChem CID102409805
Molecular FormulaC33H44O6Si
Molecular Weight564.80 g/mol
Exact Mass564.29
IUPAC Namemethyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCCCCC/C=C/[C@@H]1OC(=O)[C@@]2(C(=O)OC)C[C@H](O)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]12
InChIInChI=1S/C33H44O6Si/c1-6-7-8-9-16-21-28-29-26(27(34)22-33(29,30(35)37-5)31(36)39-28)23-38-40(32(2,3)4,24-17-12-10-13-18-24)25-19-14-11-15-20-25/h10-21,26-29,34H,6-9,22-23H2,1-5H3/b21-16+/t26-,27-,28-,29-,33-/m0/s1
InChIKeyXQUIZSQYZNBLQW-DZNWMHPDSA-N
XLogP4.78
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.80
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate with MolForge

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Related Compounds

methyl (3aR,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 24894963
methyl (1R,3aS,6aS)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate
CID 60153334
methyl (3aR,5R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102409804
(3aR,4R,5R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 134952018
methyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135066596
methyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate
CID 135068538
ethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate
CID 135069456
(1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione
CID 135069458
[5-[Tert-butyl(diphenyl)silyl]oxy-3-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl 2,2-dimethylpropanoate
CID 15711000
(3aS,4R,5S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10597709
(3aR,4S,5R,6aS)-4-(tert-Butyldiphenylsilyloxy)methyl-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one
CID 10982473
(3aS,4R,5R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14674875

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The IUPAC name of methyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (CID 102409805) is methyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.
What is the SMILES notation for methyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The canonical SMILES for methyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is CCCCC/C=C/[C@@H]1OC(=O)[C@@]2(C(=O)OC)C[C@H](O)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]12.
What is the InChIKey of methyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The InChIKey is XQUIZSQYZNBLQW-DZNWMHPDSA-N. The full InChI is InChI=1S/C33H44O6Si/c1-6-7-8-9-16-21-28-29-26(27(34)22-33(29,30(35)37-5)31(36)39-28)23-38-40(32(2,3)4,24-17-12-10-13-18-24)25-19-14-11-15-20-25/h10-21,26-29,34H,6-9,22-23H2,1-5H3/b21-16+/t26-,27-,28-,29-,33-/m0/s1.
What are the key properties of methyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
methyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 564.80 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 102409805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).