2,9,9-trimethyl-8-propyl-4-(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

C23H38B2O4 — CID 123578522

IUPAC2,9,9-trimethyl-8-propyl-4-(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
SMILESCCCC12CC3OB(B4OC5CC6CC(C6(C)C)C5(C)O4)OC3(C)C(C1)C2(C)C
InChIInChI=1S/C23H38B2O4/c1-8-9-23-12-16(20(23,4)5)22(7)18(13-23)27-25(29-22)24-26-17-11-14-10-15(19(14,2)3)21(17,6)28-24/h14-18H,8-13H2,1-7H3
InChIKeyLHKSWKQYOQSLLL-UHFFFAOYSA-N
MW400.18 g/mol
LogP4.69
Rot. Bonds3

About 2,9,9-trimethyl-8-propyl-4-(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

2,9,9-trimethyl-8-propyl-4-(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 (PubChem CID 123578522) has the molecular formula C23H38B2O4 and a molecular weight of 400.18 g/mol. Its IUPAC name is 2,9,9-trimethyl-8-propyl-4-(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.

Molecular Properties

Compound Name2,9,9-trimethyl-8-propyl-4-(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
PubChem CID123578522
Molecular FormulaC23H38B2O4
Molecular Weight400.18 g/mol
Exact Mass400.30
IUPAC Name2,9,9-trimethyl-8-propyl-4-(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
SMILESCCCC12CC3OB(B4OC5CC6CC(C6(C)C)C5(C)O4)OC3(C)C(C1)C2(C)C
InChIInChI=1S/C23H38B2O4/c1-8-9-23-12-16(20(23,4)5)22(7)18(13-23)27-25(29-22)24-26-17-11-14-10-15(19(14,2)3)21(17,6)28-24/h14-18H,8-13H2,1-7H3
InChIKeyLHKSWKQYOQSLLL-UHFFFAOYSA-N
XLogP4.69
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.18
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,9,9-trimethyl-8-propyl-4-(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 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)-4-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 166142714
N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine
CID 175900624
(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526
(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
4-tert-butyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 123353253
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,6R)-4-ethenyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 12842231
4-ethenyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 12842229
[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanediamine
CID 149128780
(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

Frequently Asked Questions

What is the IUPAC name of 2,9,9-trimethyl-8-propyl-4-(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?
The IUPAC name of 2,9,9-trimethyl-8-propyl-4-(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 123578522) is 2,9,9-trimethyl-8-propyl-4-(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.
What is the SMILES notation for 2,9,9-trimethyl-8-propyl-4-(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?
The canonical SMILES for 2,9,9-trimethyl-8-propyl-4-(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 is CCCC12CC3OB(B4OC5CC6CC(C6(C)C)C5(C)O4)OC3(C)C(C1)C2(C)C.
What is the InChIKey of 2,9,9-trimethyl-8-propyl-4-(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?
The InChIKey is LHKSWKQYOQSLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38B2O4/c1-8-9-23-12-16(20(23,4)5)22(7)18(13-23)27-25(29-22)24-26-17-11-14-10-15(19(14,2)3)21(17,6)28-24/h14-18H,8-13H2,1-7H3.
What are the key properties of 2,9,9-trimethyl-8-propyl-4-(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?
2,9,9-trimethyl-8-propyl-4-(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 has a molecular weight of 400.18 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,9-trimethyl-8-propyl-4-(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 is sourced from PubChem (CID 123578522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).