(4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane

C40H52B2O8 — CID 11250981

IUPAC(4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane
SMILESCOC(C)(C)[C@@H]1OB(c2ccc3ccccc3c2-c2c(B3O[C@@H](C(C)(C)OC)[C@H](C(C)(C)OC)O3)ccc3ccccc23)O[C@H]1C(C)(C)OC
InChIInChI=1S/C40H52B2O8/c1-37(2,43-9)33-34(38(3,4)44-10)48-41(47-33)29-23-21-25-17-13-15-19-27(25)31(29)32-28-20-16-14-18-26(28)22-24-30(32)42-49-35(39(5,6)45-11)36(50-42)40(7,8)46-12/h13-24,33-36H,1-12H3/t33-,34-,35-,36-/m1/s1
InChIKeyXJJJQDZETHQPJG-MGXDLYCJSA-N
MW682.47 g/mol
LogP6.32
Rot. Bonds11

About (4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane

(4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane (PubChem CID 11250981) has the molecular formula C40H52B2O8 and a molecular weight of 682.47 g/mol. Its IUPAC name is (4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane
PubChem CID11250981
Molecular FormulaC40H52B2O8
Molecular Weight682.47 g/mol
Exact Mass682.38
IUPAC Name(4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane
SMILESCOC(C)(C)[C@@H]1OB(c2ccc3ccccc3c2-c2c(B3O[C@@H](C(C)(C)OC)[C@H](C(C)(C)OC)O3)ccc3ccccc23)O[C@H]1C(C)(C)OC
InChIInChI=1S/C40H52B2O8/c1-37(2,43-9)33-34(38(3,4)44-10)48-41(47-33)29-23-21-25-17-13-15-19-27(25)31(29)32-28-20-16-14-18-26(28)22-24-30(32)42-49-35(39(5,6)45-11)36(50-42)40(7,8)46-12/h13-24,33-36H,1-12H3/t33-,34-,35-,36-/m1/s1
InChIKeyXJJJQDZETHQPJG-MGXDLYCJSA-N
XLogP6.32
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.47
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

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1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;methoxymethane
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2-[2-[1-[2-[2-(2-hydroxyethoxy)propan-2-yl]naphthalen-1-yl]naphthalen-2-yl]propan-2-yloxy]ethanol
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13,13-ditert-butyl-12,14-dioxa-13-silapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 86213074
trimethyl-[1-(2-trimethylsilyloxynaphthalen-1-yl)naphthalen-2-yl]oxysilane
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2-tert-butyl-1-methoxynaphthalene
CID 169287795
12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol
CID 135082646
N-[tert-butyl(dimethyl)silyl]-1-[2-[[tert-butyl(dimethyl)silyl]amino]naphthalen-1-yl]naphthalen-2-amine
CID 101234360
nonacyclo[30.8.0.02,11.03,8.012,21.015,20.022,31.023,28.035,40]tetraconta-1(32),2(11),3,5,7,9,12(21),13,15,17,19,22(31),23,25,27,29,33,35,37,39-icosaene
CID 15525083
2-[3-methyl-4-(2-methylnaphthalen-1-yl)naphthalen-1-yl]-1,3,2-dioxaborolane
CID 142690056
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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of (4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane (CID 11250981) is (4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for (4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for (4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane is COC(C)(C)[C@@H]1OB(c2ccc3ccccc3c2-c2c(B3O[C@@H](C(C)(C)OC)[C@H](C(C)(C)OC)O3)ccc3ccccc23)O[C@H]1C(C)(C)OC.
What is the InChIKey of (4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is XJJJQDZETHQPJG-MGXDLYCJSA-N. The full InChI is InChI=1S/C40H52B2O8/c1-37(2,43-9)33-34(38(3,4)44-10)48-41(47-33)29-23-21-25-17-13-15-19-27(25)31(29)32-28-20-16-14-18-26(28)22-24-30(32)42-49-35(39(5,6)45-11)36(50-42)40(7,8)46-12/h13-24,33-36H,1-12H3/t33-,34-,35-,36-/m1/s1.
What are the key properties of (4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane?
(4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 682.47 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 11250981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).