(2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane

C14H24B2O4 — CID 144679836

IUPAC(2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane
SMILESCC1(C)OB2OC1(C)CC1C[C@@H]1C1(C)OB2OC1(C)C
InChIInChI=1S/C14H24B2O4/c1-11(2)13(5)8-9-7-10(9)14(6)12(3,4)18-16(20-14)15(17-11)19-13/h9-10H,7-8H2,1-6H3/t9?,10-,13?,14?/m0/s1
InChIKeyDTHKGOGYNMAADX-HYAMIDOJSA-N
MW277.97 g/mol
LogP2.25
Rot. Bonds

About (2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane

(2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane (PubChem CID 144679836) has the molecular formula C14H24B2O4 and a molecular weight of 277.97 g/mol. Its IUPAC name is (2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane.

Molecular Properties

Compound Name(2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane
PubChem CID144679836
Molecular FormulaC14H24B2O4
Molecular Weight277.97 g/mol
Exact Mass278.19
IUPAC Name(2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane
SMILESCC1(C)OB2OC1(C)CC1C[C@@H]1C1(C)OB2OC1(C)C
InChIInChI=1S/C14H24B2O4/c1-11(2)13(5)8-9-7-10(9)14(6)12(3,4)18-16(20-14)15(17-11)19-13/h9-10H,7-8H2,1-6H3/t9?,10-,13?,14?/m0/s1
InChIKeyDTHKGOGYNMAADX-HYAMIDOJSA-N
XLogP2.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.97
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane?
The IUPAC name of (2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane (CID 144679836) is (2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane.
What is the SMILES notation for (2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane?
The canonical SMILES for (2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane is CC1(C)OB2OC1(C)CC1C[C@@H]1C1(C)OB2OC1(C)C.
What is the InChIKey of (2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane?
The InChIKey is DTHKGOGYNMAADX-HYAMIDOJSA-N. The full InChI is InChI=1S/C14H24B2O4/c1-11(2)13(5)8-9-7-10(9)14(6)12(3,4)18-16(20-14)15(17-11)19-13/h9-10H,7-8H2,1-6H3/t9?,10-,13?,14?/m0/s1.
What are the key properties of (2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane?
(2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane has a molecular weight of 277.97 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane is sourced from PubChem (CID 144679836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).