2-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohex-3-en-1-yl]acetic acid

C16H28O3Si — CID 138982302

IUPAC2-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohex-3-en-1-yl]acetic acid
SMILESC=C1C(O[Si](C)(C)C(C)(C)C)=C[C@H](C)C[C@H]1CC(=O)O
InChIInChI=1S/C16H28O3Si/c1-11-8-13(10-15(17)18)12(2)14(9-11)19-20(6,7)16(3,4)5/h9,11,13H,2,8,10H2,1,3-7H3,(H,17,18)/t11-,13+/m1/s1
InChIKeyYEFVVGAANITSSR-YPMHNXCESA-N
MW296.48 g/mol
LogP4.58
Rot. Bonds4

About 2-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohex-3-en-1-yl]acetic acid

2-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohex-3-en-1-yl]acetic acid (PubChem CID 138982302) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohex-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohex-3-en-1-yl]acetic acid
PubChem CID138982302
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name2-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohex-3-en-1-yl]acetic acid
SMILESC=C1C(O[Si](C)(C)C(C)(C)C)=C[C@H](C)C[C@H]1CC(=O)O
InChIInChI=1S/C16H28O3Si/c1-11-8-13(10-15(17)18)12(2)14(9-11)19-20(6,7)16(3,4)5/h9,11,13H,2,8,10H2,1,3-7H3,(H,17,18)/t11-,13+/m1/s1
InChIKeyYEFVVGAANITSSR-YPMHNXCESA-N
XLogP4.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohex-3-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohex-3-en-1-yl]acetic acid (CID 138982302) is 2-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohex-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohex-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohex-3-en-1-yl]acetic acid is C=C1C(O[Si](C)(C)C(C)(C)C)=C[C@H](C)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohex-3-en-1-yl]acetic acid?
The InChIKey is YEFVVGAANITSSR-YPMHNXCESA-N. The full InChI is InChI=1S/C16H28O3Si/c1-11-8-13(10-15(17)18)12(2)14(9-11)19-20(6,7)16(3,4)5/h9,11,13H,2,8,10H2,1,3-7H3,(H,17,18)/t11-,13+/m1/s1.
What are the key properties of 2-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohex-3-en-1-yl]acetic acid?
2-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohex-3-en-1-yl]acetic acid has a molecular weight of 296.48 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohex-3-en-1-yl]acetic acid is sourced from PubChem (CID 138982302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).