(3R)-3-[2-(2,2-diethoxyethoxy)ethyl]-1,2,2-trimethylbicyclo[3.1.0]hexane

C17H32O3 — CID 72710168

IUPAC(3R)-3-[2-(2,2-diethoxyethoxy)ethyl]-1,2,2-trimethylbicyclo[3.1.0]hexane
SMILESCCOC(COCC[C@H]1CC2CC2(C)C1(C)C)OCC
InChIInChI=1S/C17H32O3/c1-6-19-15(20-7-2)12-18-9-8-13-10-14-11-17(14,5)16(13,3)4/h13-15H,6-12H2,1-5H3/t13-,14?,17?/m0/s1
InChIKeyPSNJFQALXDEYMI-CBCUQQMYSA-N
MW284.44 g/mol
LogP3.86
Rot. Bonds9

About (3R)-3-[2-(2,2-diethoxyethoxy)ethyl]-1,2,2-trimethylbicyclo[3.1.0]hexane

(3R)-3-[2-(2,2-diethoxyethoxy)ethyl]-1,2,2-trimethylbicyclo[3.1.0]hexane (PubChem CID 72710168) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is (3R)-3-[2-(2,2-diethoxyethoxy)ethyl]-1,2,2-trimethylbicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(3R)-3-[2-(2,2-diethoxyethoxy)ethyl]-1,2,2-trimethylbicyclo[3.1.0]hexane
PubChem CID72710168
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name(3R)-3-[2-(2,2-diethoxyethoxy)ethyl]-1,2,2-trimethylbicyclo[3.1.0]hexane
SMILESCCOC(COCC[C@H]1CC2CC2(C)C1(C)C)OCC
InChIInChI=1S/C17H32O3/c1-6-19-15(20-7-2)12-18-9-8-13-10-14-11-17(14,5)16(13,3)4/h13-15H,6-12H2,1-5H3/t13-,14?,17?/m0/s1
InChIKeyPSNJFQALXDEYMI-CBCUQQMYSA-N
XLogP3.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2,2-diethoxyethoxy)ethyl]-1,2,2-trimethylbicyclo[3.1.0]hexane?
The IUPAC name of (3R)-3-[2-(2,2-diethoxyethoxy)ethyl]-1,2,2-trimethylbicyclo[3.1.0]hexane (CID 72710168) is (3R)-3-[2-(2,2-diethoxyethoxy)ethyl]-1,2,2-trimethylbicyclo[3.1.0]hexane.
What is the SMILES notation for (3R)-3-[2-(2,2-diethoxyethoxy)ethyl]-1,2,2-trimethylbicyclo[3.1.0]hexane?
The canonical SMILES for (3R)-3-[2-(2,2-diethoxyethoxy)ethyl]-1,2,2-trimethylbicyclo[3.1.0]hexane is CCOC(COCC[C@H]1CC2CC2(C)C1(C)C)OCC.
What is the InChIKey of (3R)-3-[2-(2,2-diethoxyethoxy)ethyl]-1,2,2-trimethylbicyclo[3.1.0]hexane?
The InChIKey is PSNJFQALXDEYMI-CBCUQQMYSA-N. The full InChI is InChI=1S/C17H32O3/c1-6-19-15(20-7-2)12-18-9-8-13-10-14-11-17(14,5)16(13,3)4/h13-15H,6-12H2,1-5H3/t13-,14?,17?/m0/s1.
What are the key properties of (3R)-3-[2-(2,2-diethoxyethoxy)ethyl]-1,2,2-trimethylbicyclo[3.1.0]hexane?
(3R)-3-[2-(2,2-diethoxyethoxy)ethyl]-1,2,2-trimethylbicyclo[3.1.0]hexane has a molecular weight of 284.44 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2,2-diethoxyethoxy)ethyl]-1,2,2-trimethylbicyclo[3.1.0]hexane is sourced from PubChem (CID 72710168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).