2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C23H39BO3 — CID 165413285

IUPAC2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(C[C@@H](C)[C@@H](C)C[C@H](C)CCB2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C23H39BO3/c1-17(13-14-24-26-22(4,5)23(6,7)27-24)15-18(2)19(3)16-20-9-11-21(25-8)12-10-20/h9-12,17-19H,13-16H2,1-8H3/t17-,18+,19-/m1/s1
InChIKeyAODUJLBZCNBBIM-CEXWTWQISA-N
MW374.37 g/mol
LogP6.02
Rot. Bonds9

About 2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 165413285) has the molecular formula C23H39BO3 and a molecular weight of 374.37 g/mol. Its IUPAC name is 2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID165413285
Molecular FormulaC23H39BO3
Molecular Weight374.37 g/mol
Exact Mass374.30
IUPAC Name2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(C[C@@H](C)[C@@H](C)C[C@H](C)CCB2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C23H39BO3/c1-17(13-14-24-26-22(4,5)23(6,7)27-24)15-18(2)19(3)16-20-9-11-21(25-8)12-10-20/h9-12,17-19H,13-16H2,1-8H3/t17-,18+,19-/m1/s1
InChIKeyAODUJLBZCNBBIM-CEXWTWQISA-N
XLogP6.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.37
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102424460
1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
CID 132558417
1,4-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine
CID 141467393
2-[2-(6-methoxynaphthalen-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174747907
1-(3,4-dimethylpentyl)-4-methoxybenzene
CID 90900770
(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride
CID 168920113
N-[1-(4-methoxyphenyl)propan-2-yl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79359265
1-(4-methoxyphenyl)propane-2-thiol
CID 63272833
1-methoxy-4-[(2R)-2-methoxypropyl]benzene
CID 138984863
1-(2-chloro-4-methylpentyl)-4-methoxybenzene
CID 63017578
4-methoxy-N-[1-(4-methoxyphenyl)propan-2-yl]aniline
CID 43508755
(4-methoxyphenyl)-[4-(2-methylbutyl)phenyl]diazene
CID 101070141

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 165413285) is 2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccc(C[C@@H](C)[C@@H](C)C[C@H](C)CCB2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is AODUJLBZCNBBIM-CEXWTWQISA-N. The full InChI is InChI=1S/C23H39BO3/c1-17(13-14-24-26-22(4,5)23(6,7)27-24)15-18(2)19(3)16-20-9-11-21(25-8)12-10-20/h9-12,17-19H,13-16H2,1-8H3/t17-,18+,19-/m1/s1.
What are the key properties of 2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 374.37 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 165413285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).