(6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane

C22H39BO3 — CID 10428709

IUPAC(6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1B1CCC[C@@H](CCCCC3OCCCO3)O1)C2(C)C
InChIInChI=1S/C22H39BO3/c1-16-19-14-17(22(19,2)3)15-20(16)23-11-6-9-18(26-23)8-4-5-10-21-24-12-7-13-25-21/h16-21H,4-15H2,1-3H3/t16-,17+,18-,19-,20-/m1/s1
InChIKeyVLTWKJSGISWUKO-USYVTKNRSA-N
MW362.36 g/mol
LogP5.55
Rot. Bonds6

About (6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane

(6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane (PubChem CID 10428709) has the molecular formula C22H39BO3 and a molecular weight of 362.36 g/mol. Its IUPAC name is (6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane.

Molecular Properties

Compound Name(6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane
PubChem CID10428709
Molecular FormulaC22H39BO3
Molecular Weight362.36 g/mol
Exact Mass362.30
IUPAC Name(6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1B1CCC[C@@H](CCCCC3OCCCO3)O1)C2(C)C
InChIInChI=1S/C22H39BO3/c1-16-19-14-17(22(19,2)3)15-20(16)23-11-6-9-18(26-23)8-4-5-10-21-24-12-7-13-25-21/h16-21H,4-15H2,1-3H3/t16-,17+,18-,19-,20-/m1/s1
InChIKeyVLTWKJSGISWUKO-USYVTKNRSA-N
XLogP5.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.36
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane with MolForge

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Related Compounds

(4S)-4-ethyl-2-[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane
CID 135055562
1-[(7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(1,3-dioxan-2-yl)pentan-1-one
CID 134972448
4-methyl-5-phenyl-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,2-dioxaborolane
CID 102067404
2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3-dioxane
CID 91071611
4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid
CID 159281665
(1R,5R)-2,6,6-trimethyl-3-[[(1R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methyl]bicyclo[3.1.1]heptane
CID 158391246
2-[3-(oxiran-2-yl)propyl]oxolane
CID 115410470
5-(1,3-dioxan-2-yl)pentan-2-one
CID 174893387
2-tetradecyloxolane
CID 10683364
2-[3-(oxan-2-yl)propyl]oxane
CID 71182925
(2R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-ol
CID 70512661
3-(1,3-dioxan-2-yl)-N-ethylpropan-1-amine
CID 142644869

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane?
The IUPAC name of (6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane (CID 10428709) is (6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane.
What is the SMILES notation for (6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane?
The canonical SMILES for (6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane is C[C@@H]1[C@H]2C[C@@H](C[C@H]1B1CCC[C@@H](CCCCC3OCCCO3)O1)C2(C)C.
What is the InChIKey of (6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane?
The InChIKey is VLTWKJSGISWUKO-USYVTKNRSA-N. The full InChI is InChI=1S/C22H39BO3/c1-16-19-14-17(22(19,2)3)15-20(16)23-11-6-9-18(26-23)8-4-5-10-21-24-12-7-13-25-21/h16-21H,4-15H2,1-3H3/t16-,17+,18-,19-,20-/m1/s1.
What are the key properties of (6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane?
(6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane has a molecular weight of 362.36 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[4-(1,3-dioxan-2-yl)butyl]-2-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxaborinane is sourced from PubChem (CID 10428709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).