(2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C14H24BClO2 — CID 59041458

IUPAC(2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC(C)[C@@H](Cl)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIInChI=1S/C14H24BClO2/c1-8(2)12(16)15-17-11-7-9-6-10(13(9,3)4)14(11,5)18-15/h8-12H,6-7H2,1-5H3/t9?,10?,11-,12-,14+/m1/s1
InChIKeySHVBZXYAGKHBGM-HQJGEMNHSA-N
MW270.61 g/mol
LogP3.52
Rot. Bonds2

About (2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 59041458) has the molecular formula C14H24BClO2 and a molecular weight of 270.61 g/mol. Its IUPAC name is (2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID59041458
Molecular FormulaC14H24BClO2
Molecular Weight270.61 g/mol
Exact Mass270.16
IUPAC Name(2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC(C)[C@@H](Cl)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIInChI=1S/C14H24BClO2/c1-8(2)12(16)15-17-11-7-9-6-10(13(9,3)4)14(11,5)18-15/h8-12H,6-7H2,1-5H3/t9?,10?,11-,12-,14+/m1/s1
InChIKeySHVBZXYAGKHBGM-HQJGEMNHSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.61
LogP ≤ 53.52
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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Related Compounds

(1S)-2-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 59041462
(1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 90165197
(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 56972088
[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanediamine
CID 149128780
(1S,2S,6R,8S)-4-[(1S)-1-chloroprop-2-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 135048140
(1S,2S,6R,8S)-4-[(1S)-1-chloro-2,2-dideuterio-3-methylbutyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 153426248
(1S,2S,6R,8S)-4-(1-chloro-1-deuterio-3-methylbutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 153426245
(1R)-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 58021886
1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 59093007
(1R)-N-chloro-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 88912000
(1R,2R)-2-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine
CID 91667149
(1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 10735083

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 59041458) is (2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CC(C)[C@@H](Cl)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1.
What is the InChIKey of (2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is SHVBZXYAGKHBGM-HQJGEMNHSA-N. The full InChI is InChI=1S/C14H24BClO2/c1-8(2)12(16)15-17-11-7-9-6-10(13(9,3)4)14(11,5)18-15/h8-12H,6-7H2,1-5H3/t9?,10?,11-,12-,14+/m1/s1.
What are the key properties of (2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 270.61 g/mol, XLogP of 3.52, 2 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-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 59041458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).