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

C19H30O5Si — CID 11360594

IUPAC4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-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)OC1
InChIInChI=1S/C19H30O5Si/c1-18(2,3)25(6,7)24-13-9-8-10-19(4,11-13)16(20)15-14(22-5)12-23-17(15)21/h8-9,13H,10-12H2,1-7H3/t13-,19+/m1/s1
InChIKeyLOOVUNJETUOKLO-YJYMSZOUSA-N
MW366.53 g/mol
LogP3.76
Rot. Bonds5

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

4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2H-furan-5-one (PubChem CID 11360594) has the molecular formula C19H30O5Si and a molecular weight of 366.53 g/mol. Its IUPAC name is 4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2H-furan-5-one
PubChem CID11360594
Molecular FormulaC19H30O5Si
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC Name4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-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)OC1
InChIInChI=1S/C19H30O5Si/c1-18(2,3)25(6,7)24-13-9-8-10-19(4,11-13)16(20)15-14(22-5)12-23-17(15)21/h8-9,13H,10-12H2,1-7H3/t13-,19+/m1/s1
InChIKeyLOOVUNJETUOKLO-YJYMSZOUSA-N
XLogP3.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.76
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-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-2H-furan-5-one (CID 11360594) is 4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-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-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-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)OC1.
What is the InChIKey of 4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2H-furan-5-one?
The InChIKey is LOOVUNJETUOKLO-YJYMSZOUSA-N. The full InChI is InChI=1S/C19H30O5Si/c1-18(2,3)25(6,7)24-13-9-8-10-19(4,11-13)16(20)15-14(22-5)12-23-17(15)21/h8-9,13H,10-12H2,1-7H3/t13-,19+/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-2H-furan-5-one?
4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2H-furan-5-one has a molecular weight of 366.53 g/mol, XLogP of 3.76, 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-2H-furan-5-one is sourced from PubChem (CID 11360594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).