(1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol

C42H43BO6 — CID 101167257

IUPAC(1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol
SMILESCCCCCC#C[C@@H](O)c1occc1B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C42H43BO6/c1-4-5-6-7-20-29-37(44)38-36(30-31-47-38)43-48-39(41(45-2,32-21-12-8-13-22-32)33-23-14-9-15-24-33)40(49-43)42(46-3,34-25-16-10-17-26-34)35-27-18-11-19-28-35/h8-19,21-28,30-31,37,39-40,44H,4-7H2,1-3H3/t37-,39-,40-/m1/s1
InChIKeyJATJVAXYYGZOPS-KHZCBIAOSA-N
MW654.61 g/mol
LogP7.56
Rot. Bonds13

About (1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol

(1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol (PubChem CID 101167257) has the molecular formula C42H43BO6 and a molecular weight of 654.61 g/mol. Its IUPAC name is (1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol.

Molecular Properties

Compound Name(1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol
PubChem CID101167257
Molecular FormulaC42H43BO6
Molecular Weight654.61 g/mol
Exact Mass654.32
IUPAC Name(1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol
SMILESCCCCCC#C[C@@H](O)c1occc1B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C42H43BO6/c1-4-5-6-7-20-29-37(44)38-36(30-31-47-38)43-48-39(41(45-2,32-21-12-8-13-22-32)33-23-14-9-15-24-33)40(49-43)42(46-3,34-25-16-10-17-26-34)35-27-18-11-19-28-35/h8-19,21-28,30-31,37,39-40,44H,4-7H2,1-3H3/t37-,39-,40-/m1/s1
InChIKeyJATJVAXYYGZOPS-KHZCBIAOSA-N
XLogP7.56
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.61
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate
CID 11028944
(E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol
CID 135079626
(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane
CID 11627938
(4R,5R)-2-[(1R,2R)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
CID 15831226
(4R,5R)-2-[(1R,2S)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
CID 10816696
methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate
CID 53387488
2-hept-1-ynyl-2-phenylpropanedioic acid
CID 166475605
2-(1-hydroxyhept-2-ynyl)phenol
CID 23727446
(3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-phenylhex-5-en-3-ol
CID 102337875
1-methoxyoct-2-ynylsulfanylbenzene
CID 10800593
(3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylhex-5-en-3-ol
CID 102337877
[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol
CID 10530352

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol?
The IUPAC name of (1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol (CID 101167257) is (1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol.
What is the SMILES notation for (1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol?
The canonical SMILES for (1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol is CCCCCC#C[C@@H](O)c1occc1B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of (1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol?
The InChIKey is JATJVAXYYGZOPS-KHZCBIAOSA-N. The full InChI is InChI=1S/C42H43BO6/c1-4-5-6-7-20-29-37(44)38-36(30-31-47-38)43-48-39(41(45-2,32-21-12-8-13-22-32)33-23-14-9-15-24-33)40(49-43)42(46-3,34-25-16-10-17-26-34)35-27-18-11-19-28-35/h8-19,21-28,30-31,37,39-40,44H,4-7H2,1-3H3/t37-,39-,40-/m1/s1.
What are the key properties of (1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol?
(1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol has a molecular weight of 654.61 g/mol, XLogP of 7.56, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]oct-2-yn-1-ol is sourced from PubChem (CID 101167257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).