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

C20H30O5Si — CID 11463079

IUPAC3-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-4-methoxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C(=O)[C@@]2(C)CC=C[C@@H](O[Si](C)(C)C(C)(C)C)C2)=C1OC
InChIInChI=1S/C20H30O5Si/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/h9-10,14H,1,11-12H2,2-8H3/t14-,20+/m1/s1
InChIKeyWPKKUBGCWHYEAS-VLIAUNLRSA-N
MW378.54 g/mol
LogP4.27
Rot. Bonds5

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

3-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-4-methoxy-5-methylidenefuran-2-one (PubChem CID 11463079) has the molecular formula C20H30O5Si and a molecular weight of 378.54 g/mol. Its IUPAC name is 3-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-4-methoxy-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-4-methoxy-5-methylidenefuran-2-one
PubChem CID11463079
Molecular FormulaC20H30O5Si
Molecular Weight378.54 g/mol
Exact Mass378.19
IUPAC Name3-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-4-methoxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C(=O)[C@@]2(C)CC=C[C@@H](O[Si](C)(C)C(C)(C)C)C2)=C1OC
InChIInChI=1S/C20H30O5Si/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/h9-10,14H,1,11-12H2,2-8H3/t14-,20+/m1/s1
InChIKeyWPKKUBGCWHYEAS-VLIAUNLRSA-N
XLogP4.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.27
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 3-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-4-methoxy-5-methylidenefuran-2-one?
The IUPAC name of 3-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-4-methoxy-5-methylidenefuran-2-one (CID 11463079) is 3-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-4-methoxy-5-methylidenefuran-2-one.
What is the SMILES notation for 3-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-4-methoxy-5-methylidenefuran-2-one?
The canonical SMILES for 3-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-4-methoxy-5-methylidenefuran-2-one is C=C1OC(=O)C(C(=O)[C@@]2(C)CC=C[C@@H](O[Si](C)(C)C(C)(C)C)C2)=C1OC.
What is the InChIKey of 3-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-4-methoxy-5-methylidenefuran-2-one?
The InChIKey is WPKKUBGCWHYEAS-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H30O5Si/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/h9-10,14H,1,11-12H2,2-8H3/t14-,20+/m1/s1.
What are the key properties of 3-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-4-methoxy-5-methylidenefuran-2-one?
3-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-4-methoxy-5-methylidenefuran-2-one has a molecular weight of 378.54 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-4-methoxy-5-methylidenefuran-2-one is sourced from PubChem (CID 11463079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).