(1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine

C17H26BNO2 — CID 156772212

IUPAC(1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine
SMILESCC1(C)[C@@H]2C[C@H]3OB(C[C@]4(N)C=CC=CC4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C17H26BNO2/c1-15(2)12-9-13(15)16(3)14(10-12)20-18(21-16)11-17(19)7-5-4-6-8-17/h4-7,12-14H,8-11,19H2,1-3H3/t12-,13-,14+,16-,17-/m0/s1
InChIKeyWJQBERCUPKWPRR-QZLJAVCYSA-N
MW287.21 g/mol
LogP2.93
Rot. Bonds2

About (1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine

(1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine (PubChem CID 156772212) has the molecular formula C17H26BNO2 and a molecular weight of 287.21 g/mol. Its IUPAC name is (1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine
PubChem CID156772212
Molecular FormulaC17H26BNO2
Molecular Weight287.21 g/mol
Exact Mass287.21
IUPAC Name(1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine
SMILESCC1(C)[C@@H]2C[C@H]3OB(C[C@]4(N)C=CC=CC4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C17H26BNO2/c1-15(2)12-9-13(15)16(3)14(10-12)20-18(21-16)11-17(19)7-5-4-6-8-17/h4-7,12-14H,8-11,19H2,1-3H3/t12-,13-,14+,16-,17-/m0/s1
InChIKeyWJQBERCUPKWPRR-QZLJAVCYSA-N
XLogP2.93
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine with MolForge

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Related Compounds

(1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride
CID 156772208
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
(1S,2S,8S)-4-(3-chloropropyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134978967
(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
(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 145107297
(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
(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
4,4-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
[(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)-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
(2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 145157440

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of (1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine (CID 156772212) is (1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for (1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for (1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine is CC1(C)[C@@H]2C[C@H]3OB(C[C@]4(N)C=CC=CC4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of (1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine?
The InChIKey is WJQBERCUPKWPRR-QZLJAVCYSA-N. The full InChI is InChI=1S/C17H26BNO2/c1-15(2)12-9-13(15)16(3)14(10-12)20-18(21-16)11-17(19)7-5-4-6-8-17/h4-7,12-14H,8-11,19H2,1-3H3/t12-,13-,14+,16-,17-/m0/s1.
What are the key properties of (1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine?
(1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine has a molecular weight of 287.21 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 156772212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).