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

C15H26BBrO2 — CID 145107297

IUPAC(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC1(C)C2CC1[C@]1(C)OB(CCCCCBr)O[C@@H]1C2
InChIInChI=1S/C15H26BBrO2/c1-14(2)11-9-12(14)15(3)13(10-11)18-16(19-15)7-5-4-6-8-17/h11-13H,4-10H2,1-3H3/t11?,12?,13-,15+/m1/s1
InChIKeyGQELYNNFODWHGL-SJQFEJMWSA-N
MW329.09 g/mol
LogP4.28
Rot. Bonds5

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

(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 145107297) has the molecular formula C15H26BBrO2 and a molecular weight of 329.09 g/mol. Its IUPAC name is (2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID145107297
Molecular FormulaC15H26BBrO2
Molecular Weight329.09 g/mol
Exact Mass328.12
IUPAC Name(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC1(C)C2CC1[C@]1(C)OB(CCCCCBr)O[C@@H]1C2
InChIInChI=1S/C15H26BBrO2/c1-14(2)11-9-12(14)15(3)13(10-11)18-16(19-15)7-5-4-6-8-17/h11-13H,4-10H2,1-3H3/t11?,12?,13-,15+/m1/s1
InChIKeyGQELYNNFODWHGL-SJQFEJMWSA-N
XLogP4.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.09
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526
4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
CID 143786473
(1S,2S,8S)-4-(3-chloropropyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134978967
2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 91667190
(2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 145157440
4,4-dimethyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-3-one
CID 149483739
5-bromo-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine
CID 170836305
(1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 90046254
4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 158243683
carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine
CID 159707909
(1S,2S,6R,8R)-2,9,9-trimethyl-4-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 154825387
(2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
CID 155793309

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 145107297) is (2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CC1(C)C2CC1[C@]1(C)OB(CCCCCBr)O[C@@H]1C2.
What is the InChIKey of (2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is GQELYNNFODWHGL-SJQFEJMWSA-N. The full InChI is InChI=1S/C15H26BBrO2/c1-14(2)11-9-12(14)15(3)13(10-11)18-16(19-15)7-5-4-6-8-17/h11-13H,4-10H2,1-3H3/t11?,12?,13-,15+/m1/s1.
What are the key properties of (2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 329.09 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 145107297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).