(4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane

C21H37BO2 — CID 10544534

IUPAC(4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane
SMILESC=C(CC)[C@@H](C)CB1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C21H37BO2/c1-4-16(2)17(3)15-22-23-20(18-11-7-5-8-12-18)21(24-22)19-13-9-6-10-14-19/h17-21H,2,4-15H2,1,3H3/t17-,20+,21+/m0/s1
InChIKeyRGKPYEYJTAXEHI-IOMROCGXSA-N
MW332.34 g/mol
LogP6.02
Rot. Bonds6

About (4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane

(4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane (PubChem CID 10544534) has the molecular formula C21H37BO2 and a molecular weight of 332.34 g/mol. Its IUPAC name is (4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane
PubChem CID10544534
Molecular FormulaC21H37BO2
Molecular Weight332.34 g/mol
Exact Mass332.29
IUPAC Name(4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane
SMILESC=C(CC)[C@@H](C)CB1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C21H37BO2/c1-4-16(2)17(3)15-22-23-20(18-11-7-5-8-12-18)21(24-22)19-13-9-6-10-14-19/h17-21H,2,4-15H2,1,3H3/t17-,20+,21+/m0/s1
InChIKeyRGKPYEYJTAXEHI-IOMROCGXSA-N
XLogP6.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.34
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

(4R,5R)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3,2-dioxaborolane
CID 10567537
(4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-pent-3-en-2-yl]-1,3,2-dioxaborolane
CID 10924722
(4R,5R)-4,5-dicyclohexyl-2-[(Z,2R)-pent-3-en-2-yl]-1,3,2-dioxaborolane
CID 10935585
(4S,5S)-4,5-dicyclohexyl-2-[(E,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane
CID 15083766
(4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane
CID 15083767
(4R,5R)-2-[(1S,3S)-1-chloro-3-methyl-4-methylidenehexyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 15378488
(4R,5R)-2-[(2R)-but-3-en-2-yl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 101514314
trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane
CID 134840991
(4R,5R)-4,5-dicyclohexyl-2-[(Z,2S)-pent-3-en-2-yl]-1,3,2-dioxaborolane
CID 134906402
(4S,5S)-4,5-dicyclohexyl-2-[(Z,3S)-2-methylhex-4-en-3-yl]-1,3,2-dioxaborolane
CID 134906451
(4S,5S)-2-[(2S)-butan-2-yl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 134960507
(4R,5R)-2-[(Z)-but-2-enyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 135082261

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane?
The IUPAC name of (4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane (CID 10544534) is (4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane.
What is the SMILES notation for (4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane?
The canonical SMILES for (4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane is C=C(CC)[C@@H](C)CB1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.
What is the InChIKey of (4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane?
The InChIKey is RGKPYEYJTAXEHI-IOMROCGXSA-N. The full InChI is InChI=1S/C21H37BO2/c1-4-16(2)17(3)15-22-23-20(18-11-7-5-8-12-18)21(24-22)19-13-9-6-10-14-19/h17-21H,2,4-15H2,1,3H3/t17-,20+,21+/m0/s1.
What are the key properties of (4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane?
(4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane has a molecular weight of 332.34 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 10544534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).