[(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate

C20H30O3Si — CID 10427755

IUPAC[(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate
SMILESCC(=O)O[C@H]1CC2C(C)(C)[C@]2([Si](C)(C)c2ccccc2)[C@H](O)[C@H]1C
InChIInChI=1S/C20H30O3Si/c1-13-16(23-14(2)21)12-17-19(3,4)20(17,18(13)22)24(5,6)15-10-8-7-9-11-15/h7-11,13,16-18,22H,12H2,1-6H3/t13-,16-,17?,18+,20+/m0/s1
InChIKeyXUFAGCRBSUHTJW-VOLQKEBCSA-N
MW346.54 g/mol
LogP3.33
Rot. Bonds3

About [(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate

[(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate (PubChem CID 10427755) has the molecular formula C20H30O3Si and a molecular weight of 346.54 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate
PubChem CID10427755
Molecular FormulaC20H30O3Si
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Name[(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate
SMILESCC(=O)O[C@H]1CC2C(C)(C)[C@]2([Si](C)(C)c2ccccc2)[C@H](O)[C@H]1C
InChIInChI=1S/C20H30O3Si/c1-13-16(23-14(2)21)12-17-19(3,4)20(17,18(13)22)24(5,6)15-10-8-7-9-11-15/h7-11,13,16-18,22H,12H2,1-6H3/t13-,16-,17?,18+,20+/m0/s1
InChIKeyXUFAGCRBSUHTJW-VOLQKEBCSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
CID 10863628
[(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate
CID 10317396
[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
CID 130206896
[(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate
CID 101271158
[(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate
CID 12618580
[(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate
CID 134849753
[(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate
CID 23229348
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid
CID 101093192
[6-acetyloxy-3-methyl-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 58326011
[(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 171124282
(2-methyl-6-phenylsulfanyloxan-3-yl) acetate
CID 58766983

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate?
The IUPAC name of [(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate (CID 10427755) is [(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate.
What is the SMILES notation for [(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate?
The canonical SMILES for [(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate is CC(=O)O[C@H]1CC2C(C)(C)[C@]2([Si](C)(C)c2ccccc2)[C@H](O)[C@H]1C.
What is the InChIKey of [(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate?
The InChIKey is XUFAGCRBSUHTJW-VOLQKEBCSA-N. The full InChI is InChI=1S/C20H30O3Si/c1-13-16(23-14(2)21)12-17-19(3,4)20(17,18(13)22)24(5,6)15-10-8-7-9-11-15/h7-11,13,16-18,22H,12H2,1-6H3/t13-,16-,17?,18+,20+/m0/s1.
What are the key properties of [(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate?
[(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate has a molecular weight of 346.54 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate is sourced from PubChem (CID 10427755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).