ethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

C18H32O5Si — CID 90441702

IUPACethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@H]2C1C[C@@H](O)[C@@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O5Si/c1-7-22-17(21)16-12-9-14(19)13(11(12)8-15(16)20)10-23-24(5,6)18(2,3)4/h11-14,16,19H,7-10H2,1-6H3/t11-,12?,13+,14+,16-/m0/s1
InChIKeyPBYVSRSALNQHQP-OCKFBLNNSA-N
MW356.54 g/mol
LogP2.77
Rot. Bonds5

About ethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

ethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (PubChem CID 90441702) has the molecular formula C18H32O5Si and a molecular weight of 356.54 g/mol. Its IUPAC name is ethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
PubChem CID90441702
Molecular FormulaC18H32O5Si
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Nameethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@H]2C1C[C@@H](O)[C@@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O5Si/c1-7-22-17(21)16-12-9-14(19)13(11(12)8-15(16)20)10-23-24(5,6)18(2,3)4/h11-14,16,19H,7-10H2,1-6H3/t11-,12?,13+,14+,16-/m0/s1
InChIKeyPBYVSRSALNQHQP-OCKFBLNNSA-N
XLogP2.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The IUPAC name of ethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (CID 90441702) is ethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for ethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C[C@H]2C1C[C@@H](O)[C@@H]2CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The InChIKey is PBYVSRSALNQHQP-OCKFBLNNSA-N. The full InChI is InChI=1S/C18H32O5Si/c1-7-22-17(21)16-12-9-14(19)13(11(12)8-15(16)20)10-23-24(5,6)18(2,3)4/h11-14,16,19H,7-10H2,1-6H3/t11-,12?,13+,14+,16-/m0/s1.
What are the key properties of ethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
ethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate has a molecular weight of 356.54 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 90441702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).