(1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C13H23BO3 — CID 155904369

IUPAC(1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC(C)OB1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C13H23BO3/c1-8(2)15-14-16-11-7-9-6-10(12(9,3)4)13(11,5)17-14/h8-11H,6-7H2,1-5H3/t9-,10-,11+,13-/m1/s1
InChIKeyBRRQBXYYCLERBQ-HNCHTBHHSA-N
MW238.14 g/mol
LogP2.64
Rot. Bonds2

About (1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 155904369) has the molecular formula C13H23BO3 and a molecular weight of 238.14 g/mol. Its IUPAC name is (1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID155904369
Molecular FormulaC13H23BO3
Molecular Weight238.14 g/mol
Exact Mass238.17
IUPAC Name(1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC(C)OB1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C13H23BO3/c1-8(2)15-14-16-11-7-9-6-10(12(9,3)4)13(11,5)17-14/h8-11H,6-7H2,1-5H3/t9-,10-,11+,13-/m1/s1
InChIKeyBRRQBXYYCLERBQ-HNCHTBHHSA-N
XLogP2.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane with MolForge

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Related Compounds

(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,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanediamine
CID 149128780
(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
(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,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
(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
4-tert-butyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 123353253
methoxy(dimethyl)borane;2,4,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 91563454
(2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 102243641
(1R)-2-cyclobutyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 59267324
(2S,6R)-4-ethenyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 12842231

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 155904369) is (1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CC(C)OB1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1.
What is the InChIKey of (1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is BRRQBXYYCLERBQ-HNCHTBHHSA-N. The full InChI is InChI=1S/C13H23BO3/c1-8(2)15-14-16-11-7-9-6-10(12(9,3)4)13(11,5)17-14/h8-11H,6-7H2,1-5H3/t9-,10-,11+,13-/m1/s1.
What are the key properties of (1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 238.14 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 155904369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).