ethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate

C18H30O5Si — CID 90441703

IUPACethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@H]2C1CC(=O)[C@@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O5Si/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/h11-13,16H,7-10H2,1-6H3/t11-,12?,13+,16-/m0/s1
InChIKeyCCPTZXWSQSHKDQ-OWYBYSJYSA-N
MW354.52 g/mol
LogP2.98
Rot. Bonds5

About ethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate

ethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate (PubChem CID 90441703) has the molecular formula C18H30O5Si and a molecular weight of 354.52 g/mol. Its IUPAC name is ethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
PubChem CID90441703
Molecular FormulaC18H30O5Si
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Nameethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@H]2C1CC(=O)[C@@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O5Si/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/h11-13,16H,7-10H2,1-6H3/t11-,12?,13+,16-/m0/s1
InChIKeyCCPTZXWSQSHKDQ-OWYBYSJYSA-N
XLogP2.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.98
H-Bond Donors ≤ 50
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)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
The IUPAC name of ethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate (CID 90441703) is ethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
The canonical SMILES for ethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C[C@H]2C1CC(=O)[C@@H]2CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
The InChIKey is CCPTZXWSQSHKDQ-OWYBYSJYSA-N. The full InChI is InChI=1S/C18H30O5Si/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/h11-13,16H,7-10H2,1-6H3/t11-,12?,13+,16-/m0/s1.
What are the key properties of ethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
ethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate has a molecular weight of 354.52 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 90441703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).