(3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol

C21H39BO3 — CID 15222422

IUPAC(3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol
SMILESCC[C@H](O)[C@H](C)[C@H](C)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C21H39BO3/c1-4-19(23)15(2)16(3)22-24-20(17-11-7-5-8-12-17)21(25-22)18-13-9-6-10-14-18/h15-21,23H,4-14H2,1-3H3/t15-,16+,19+,20-,21-/m1/s1
InChIKeyVBHLAJWGGOVRFV-QFIDOLFYSA-N
MW350.35 g/mol
LogP5.22
Rot. Bonds6

About (3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol

(3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol (PubChem CID 15222422) has the molecular formula C21H39BO3 and a molecular weight of 350.35 g/mol. Its IUPAC name is (3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol.

Molecular Properties

Compound Name(3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol
PubChem CID15222422
Molecular FormulaC21H39BO3
Molecular Weight350.35 g/mol
Exact Mass350.30
IUPAC Name(3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol
SMILESCC[C@H](O)[C@H](C)[C@H](C)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C21H39BO3/c1-4-19(23)15(2)16(3)22-24-20(17-11-7-5-8-12-17)21(25-22)18-13-9-6-10-14-18/h15-21,23H,4-14H2,1-3H3/t15-,16+,19+,20-,21-/m1/s1
InChIKeyVBHLAJWGGOVRFV-QFIDOLFYSA-N
XLogP5.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.35
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3,2-dioxaborolane
CID 10377401
(4R,5R)-4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane
CID 10912368
(4S,5S)-4,5-dicyclohexyl-2-methyl-1,3,2-dioxaborolane
CID 10354715
[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methanol
CID 10563666
1-Cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanol
CID 101894308
(4S,5S)-2-[(2S)-butan-2-yl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 134960507
(4R,5R)-4,5-dicyclohexyl-2-propan-2-yloxy-1,3,2-dioxaborolane
CID 135048199
4,5-Dicyclohexyl-2-methyl-1,3,2-dioxaborolane
CID 18970935
2-Tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 20816344
(4R,5R)-4,5-dicyclohexyl-2-propan-2-yl-1,3,2-dioxaborolane
CID 22878720
4,5-Dicyclohexyl-2-ethyl-1,3,2-dioxaborolane
CID 22901656
(4R,5R)-4,5-dicyclohexyl-2-hydroxy-1,3,2-dioxaborolane
CID 54146376

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol?
The IUPAC name of (3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol (CID 15222422) is (3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol.
What is the SMILES notation for (3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol?
The canonical SMILES for (3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol is CC[C@H](O)[C@H](C)[C@H](C)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.
What is the InChIKey of (3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol?
The InChIKey is VBHLAJWGGOVRFV-QFIDOLFYSA-N. The full InChI is InChI=1S/C21H39BO3/c1-4-19(23)15(2)16(3)22-24-20(17-11-7-5-8-12-17)21(25-22)18-13-9-6-10-14-18/h15-21,23H,4-14H2,1-3H3/t15-,16+,19+,20-,21-/m1/s1.
What are the key properties of (3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol?
(3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol has a molecular weight of 350.35 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol is sourced from PubChem (CID 15222422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).