4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one

C20H32O5Si — CID 11337994

IUPAC4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one
SMILESCOC1=C(C(=O)[C@@]2(C)CC=C[C@@H](O[Si](C)(C)C(C)(C)C)C2)C(=O)OC1C
InChIInChI=1S/C20H32O5Si/c1-13-16(23-6)15(18(22)24-13)17(21)20(5)11-9-10-14(12-20)25-26(7,8)19(2,3)4/h9-10,13-14H,11-12H2,1-8H3/t13?,14-,20+/m1/s1
InChIKeyFZKVHHCPXRHDJQ-FPWLTLFISA-N
MW380.56 g/mol
LogP4.15
Rot. Bonds5

About 4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one

4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one (PubChem CID 11337994) has the molecular formula C20H32O5Si and a molecular weight of 380.56 g/mol. Its IUPAC name is 4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one
PubChem CID11337994
Molecular FormulaC20H32O5Si
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC Name4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one
SMILESCOC1=C(C(=O)[C@@]2(C)CC=C[C@@H](O[Si](C)(C)C(C)(C)C)C2)C(=O)OC1C
InChIInChI=1S/C20H32O5Si/c1-13-16(23-6)15(18(22)24-13)17(21)20(5)11-9-10-14(12-20)25-26(7,8)19(2,3)4/h9-10,13-14H,11-12H2,1-8H3/t13?,14-,20+/m1/s1
InChIKeyFZKVHHCPXRHDJQ-FPWLTLFISA-N
XLogP4.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one (CID 11337994) is 4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one is COC1=C(C(=O)[C@@]2(C)CC=C[C@@H](O[Si](C)(C)C(C)(C)C)C2)C(=O)OC1C.
What is the InChIKey of 4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one?
The InChIKey is FZKVHHCPXRHDJQ-FPWLTLFISA-N. The full InChI is InChI=1S/C20H32O5Si/c1-13-16(23-6)15(18(22)24-13)17(21)20(5)11-9-10-14(12-20)25-26(7,8)19(2,3)4/h9-10,13-14H,11-12H2,1-8H3/t13?,14-,20+/m1/s1.
What are the key properties of 4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one?
4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one has a molecular weight of 380.56 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11337994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).