[(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate

C20H38O3Si — CID 135025648

IUPAC[(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)/C(=C/COC(=O)C(C)(C)C)[C@H]1O[Si](C)(C)C
InChIInChI=1S/C20H38O3Si/c1-14(2)16-11-10-15(3)17(18(16)23-24(7,8)9)12-13-22-19(21)20(4,5)6/h12,14-16,18H,10-11,13H2,1-9H3/b17-12-/t15-,16+,18+/m1/s1
InChIKeyGBXIPOIAHWGRMS-GBIZAXDQSA-N
MW354.61 g/mol
LogP5.42
Rot. Bonds5

About [(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate

[(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate (PubChem CID 135025648) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is [(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate
PubChem CID135025648
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Name[(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)/C(=C/COC(=O)C(C)(C)C)[C@H]1O[Si](C)(C)C
InChIInChI=1S/C20H38O3Si/c1-14(2)16-11-10-15(3)17(18(16)23-24(7,8)9)12-13-22-19(21)20(4,5)6/h12,14-16,18H,10-11,13H2,1-9H3/b17-12-/t15-,16+,18+/m1/s1
InChIKeyGBXIPOIAHWGRMS-GBIZAXDQSA-N
XLogP5.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.42
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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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate (CID 135025648) is [(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate is CC(C)[C@@H]1CC[C@@H](C)/C(=C/COC(=O)C(C)(C)C)[C@H]1O[Si](C)(C)C.
What is the InChIKey of [(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate?
The InChIKey is GBXIPOIAHWGRMS-GBIZAXDQSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-14(2)16-11-10-15(3)17(18(16)23-24(7,8)9)12-13-22-19(21)20(4,5)6/h12,14-16,18H,10-11,13H2,1-9H3/b17-12-/t15-,16+,18+/m1/s1.
What are the key properties of [(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate?
[(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate has a molecular weight of 354.61 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135025648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).