(2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane

C16H28BClO2 — CID 143005405

IUPAC(2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane
SMILESCC(C)C[C@@H](Cl)B1O[C@@H]2CC3CCC(C3(C)C)[C@]2(C)O1
InChIInChI=1S/C16H28BClO2/c1-10(2)8-14(18)17-19-13-9-11-6-7-12(15(11,3)4)16(13,5)20-17/h10-14H,6-9H2,1-5H3/t11?,12?,13-,14-,16+/m1/s1
InChIKeyUROCELDLKOICIY-IUNJVKSLSA-N
MW298.66 g/mol
LogP4.30
Rot. Bonds3

About (2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane

(2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane (PubChem CID 143005405) has the molecular formula C16H28BClO2 and a molecular weight of 298.66 g/mol. Its IUPAC name is (2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane.

Molecular Properties

Compound Name(2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane
PubChem CID143005405
Molecular FormulaC16H28BClO2
Molecular Weight298.66 g/mol
Exact Mass298.19
IUPAC Name(2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane
SMILESCC(C)C[C@@H](Cl)B1O[C@@H]2CC3CCC(C3(C)C)[C@]2(C)O1
InChIInChI=1S/C16H28BClO2/c1-10(2)8-14(18)17-19-13-9-11-6-7-12(15(11,3)4)16(13,5)20-17/h10-14H,6-9H2,1-5H3/t11?,12?,13-,14-,16+/m1/s1
InChIKeyUROCELDLKOICIY-IUNJVKSLSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane?
The IUPAC name of (2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane (CID 143005405) is (2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane.
What is the SMILES notation for (2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane?
The canonical SMILES for (2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane is CC(C)C[C@@H](Cl)B1O[C@@H]2CC3CCC(C3(C)C)[C@]2(C)O1.
What is the InChIKey of (2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane?
The InChIKey is UROCELDLKOICIY-IUNJVKSLSA-N. The full InChI is InChI=1S/C16H28BClO2/c1-10(2)8-14(18)17-19-13-9-11-6-7-12(15(11,3)4)16(13,5)20-17/h10-14H,6-9H2,1-5H3/t11?,12?,13-,14-,16+/m1/s1.
What are the key properties of (2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane?
(2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane has a molecular weight of 298.66 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane is sourced from PubChem (CID 143005405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).