2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid

C18H34O3Si — CID 11301846

IUPAC2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid
SMILESC=C1C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CC(=O)O
InChIInChI=1S/C18H34O3Si/c1-13-17(5,6)11-10-14(18(13,7)12-15(19)20)21-22(8,9)16(2,3)4/h14H,1,10-12H2,2-9H3,(H,19,20)/t14-,18-/m1/s1
InChIKeyBQPJIIDLSVIDDG-RDTXWAMCSA-N
MW326.55 g/mol
LogP5.23
Rot. Bonds4

About 2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid

2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid (PubChem CID 11301846) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is 2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid
PubChem CID11301846
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid
SMILESC=C1C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CC(=O)O
InChIInChI=1S/C18H34O3Si/c1-13-17(5,6)11-10-14(18(13,7)12-15(19)20)21-22(8,9)16(2,3)4/h14H,1,10-12H2,2-9H3,(H,19,20)/t14-,18-/m1/s1
InChIKeyBQPJIIDLSVIDDG-RDTXWAMCSA-N
XLogP5.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid (CID 11301846) is 2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid is C=C1C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CC(=O)O.
What is the InChIKey of 2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid?
The InChIKey is BQPJIIDLSVIDDG-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-13-17(5,6)11-10-14(18(13,7)12-15(19)20)21-22(8,9)16(2,3)4/h14H,1,10-12H2,2-9H3,(H,19,20)/t14-,18-/m1/s1.
What are the key properties of 2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid?
2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid has a molecular weight of 326.55 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid is sourced from PubChem (CID 11301846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).