(3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

C22H38O3Si — CID 11003370

IUPAC(3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=CC[C@@H]1C(=O)O[C@@H]2[C@H]1[C@H]([C@@H](CC=C)O[Si](CC)(CC)CC)CC2(C)C
InChIInChI=1S/C22H38O3Si/c1-8-13-16-19-17(15-22(6,7)20(19)24-21(16)23)18(14-9-2)25-26(10-3,11-4)12-5/h8-9,16-20H,1-2,10-15H2,3-7H3/t16-,17-,18+,19+,20+/m0/s1
InChIKeyNFZZVNCANALXPG-CENDIDJXSA-N
MW378.63 g/mol
LogP5.73
Rot. Bonds10

About (3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

(3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 11003370) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is (3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID11003370
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Name(3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=CC[C@@H]1C(=O)O[C@@H]2[C@H]1[C@H]([C@@H](CC=C)O[Si](CC)(CC)CC)CC2(C)C
InChIInChI=1S/C22H38O3Si/c1-8-13-16-19-17(15-22(6,7)20(19)24-21(16)23)18(14-9-2)25-26(10-3,11-4)12-5/h8-9,16-20H,1-2,10-15H2,3-7H3/t16-,17-,18+,19+,20+/m0/s1
InChIKeyNFZZVNCANALXPG-CENDIDJXSA-N
XLogP5.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57321819
(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70436025
methyl (1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 134840434
(4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one
CID 134840435
(3aR,4S,6aS)-6,6-dimethyl-4-[(1S,2R)-2-methyl-1-triethylsilyloxybut-3-enyl]-3-prop-2-enyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 135068734
(4S,7S,8S,9R,10Z,13R)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
CID 135068735
(3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 164674482
CID 178270082
CID 178270082
CID 178270085
CID 178270085
CID 178270088
CID 178270088
(1S,2R,6R,7R,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 11440821
ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 11451881

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 11003370) is (3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is C=CC[C@@H]1C(=O)O[C@@H]2[C@H]1[C@H]([C@@H](CC=C)O[Si](CC)(CC)CC)CC2(C)C.
What is the InChIKey of (3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is NFZZVNCANALXPG-CENDIDJXSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-8-13-16-19-17(15-22(6,7)20(19)24-21(16)23)18(14-9-2)25-26(10-3,11-4)12-5/h8-9,16-20H,1-2,10-15H2,3-7H3/t16-,17-,18+,19+,20+/m0/s1.
What are the key properties of (3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 378.63 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 11003370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).