(4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane

C37H39BO6 — CID 10555395

IUPAC(4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
SMILESCOC(c1ccccc1)(c1ccccc1)[C@H]1OB(/C=C/[C@H]2COC(C)(C)O2)O[C@@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39BO6/c1-35(2)41-27-32(42-35)25-26-38-43-33(36(39-3,28-17-9-5-10-18-28)29-19-11-6-12-20-29)34(44-38)37(40-4,30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-26,32-34H,27H2,1-4H3/b26-25+/t32-,33-,34-/m0/s1
InChIKeyHMRXINXWWZIAEH-LKKNVZOSSA-N
MW590.53 g/mol
LogP6.69
Rot. Bonds10

About (4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane

(4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane (PubChem CID 10555395) has the molecular formula C37H39BO6 and a molecular weight of 590.53 g/mol. Its IUPAC name is (4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
PubChem CID10555395
Molecular FormulaC37H39BO6
Molecular Weight590.53 g/mol
Exact Mass590.28
IUPAC Name(4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
SMILESCOC(c1ccccc1)(c1ccccc1)[C@H]1OB(/C=C/[C@H]2COC(C)(C)O2)O[C@@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39BO6/c1-35(2)41-27-32(42-35)25-26-38-43-33(36(39-3,28-17-9-5-10-18-28)29-19-11-6-12-20-29)34(44-38)37(40-4,30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-26,32-34H,27H2,1-4H3/b26-25+/t32-,33-,34-/m0/s1
InChIKeyHMRXINXWWZIAEH-LKKNVZOSSA-N
XLogP6.69
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane?
The IUPAC name of (4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane (CID 10555395) is (4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane.
What is the SMILES notation for (4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane?
The canonical SMILES for (4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane is COC(c1ccccc1)(c1ccccc1)[C@H]1OB(/C=C/[C@H]2COC(C)(C)O2)O[C@@H]1C(OC)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane?
The InChIKey is HMRXINXWWZIAEH-LKKNVZOSSA-N. The full InChI is InChI=1S/C37H39BO6/c1-35(2)41-27-32(42-35)25-26-38-43-33(36(39-3,28-17-9-5-10-18-28)29-19-11-6-12-20-29)34(44-38)37(40-4,30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-26,32-34H,27H2,1-4H3/b26-25+/t32-,33-,34-/m0/s1.
What are the key properties of (4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane?
(4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane has a molecular weight of 590.53 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 10555395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).