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

C20H34O5Si — CID 11222793

IUPAC4-[[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-en-1-yl]-hydroxymethyl]-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/C20H34O5Si/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/h9-10,13-14,17,21H,11-12H2,1-8H3/t13?,14-,17?,20+/m1/s1
InChIKeyFVCLTLDTFZBZOC-RXZQCNIKSA-N
MW382.57 g/mol
LogP3.94
Rot. Bonds5

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

4-[[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-en-1-yl]-hydroxymethyl]-3-methoxy-2-methyl-2H-furan-5-one (PubChem CID 11222793) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is 4-[[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-en-1-yl]-hydroxymethyl]-3-methoxy-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-en-1-yl]-hydroxymethyl]-3-methoxy-2-methyl-2H-furan-5-one
PubChem CID11222793
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name4-[[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-en-1-yl]-hydroxymethyl]-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/C20H34O5Si/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/h9-10,13-14,17,21H,11-12H2,1-8H3/t13?,14-,17?,20+/m1/s1
InChIKeyFVCLTLDTFZBZOC-RXZQCNIKSA-N
XLogP3.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-en-1-yl]-hydroxymethyl]-3-methoxy-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-en-1-yl]-hydroxymethyl]-3-methoxy-2-methyl-2H-furan-5-one (CID 11222793) is 4-[[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-en-1-yl]-hydroxymethyl]-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-en-1-yl]-hydroxymethyl]-3-methoxy-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-en-1-yl]-hydroxymethyl]-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-en-1-yl]-hydroxymethyl]-3-methoxy-2-methyl-2H-furan-5-one?
The InChIKey is FVCLTLDTFZBZOC-RXZQCNIKSA-N. The full InChI is InChI=1S/C20H34O5Si/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/h9-10,13-14,17,21H,11-12H2,1-8H3/t13?,14-,17?,20+/m1/s1.
What are the key properties of 4-[[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-en-1-yl]-hydroxymethyl]-3-methoxy-2-methyl-2H-furan-5-one?
4-[[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-en-1-yl]-hydroxymethyl]-3-methoxy-2-methyl-2H-furan-5-one has a molecular weight of 382.57 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 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-en-1-yl]-hydroxymethyl]-3-methoxy-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11222793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).