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

C38H41BO6 — CID 10507855

IUPAC(4S,5S)-2-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
SMILESCOC(c1ccccc1)(c1ccccc1)[C@H]1OB([C@@H]2C[C@H]2[C@H]2COC(C)(C)O2)O[C@@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H41BO6/c1-36(2)42-26-33(43-36)31-25-32(31)39-44-34(37(40-3,27-17-9-5-10-18-27)28-19-11-6-12-20-28)35(45-39)38(41-4,29-21-13-7-14-22-29)30-23-15-8-16-24-30/h5-24,31-35H,25-26H2,1-4H3/t31-,32-,33-,34+,35+/m1/s1
InChIKeyCJSJVMYMJVQHLW-DWZFQDHRSA-N
MW604.55 g/mol
LogP6.98
Rot. Bonds10

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

(4S,5S)-2-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane (PubChem CID 10507855) has the molecular formula C38H41BO6 and a molecular weight of 604.55 g/mol. Its IUPAC name is (4S,5S)-2-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4S,5S)-2-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
PubChem CID10507855
Molecular FormulaC38H41BO6
Molecular Weight604.55 g/mol
Exact Mass604.30
IUPAC Name(4S,5S)-2-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
SMILESCOC(c1ccccc1)(c1ccccc1)[C@H]1OB([C@@H]2C[C@H]2[C@H]2COC(C)(C)O2)O[C@@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H41BO6/c1-36(2)42-26-33(43-36)31-25-32(31)39-44-34(37(40-3,27-17-9-5-10-18-27)28-19-11-6-12-20-28)35(45-39)38(41-4,29-21-13-7-14-22-29)30-23-15-8-16-24-30/h5-24,31-35H,25-26H2,1-4H3/t31-,32-,33-,34+,35+/m1/s1
InChIKeyCJSJVMYMJVQHLW-DWZFQDHRSA-N
XLogP6.98
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.55
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,5S)-2-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane?
The IUPAC name of (4S,5S)-2-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane (CID 10507855) is (4S,5S)-2-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane.
What is the SMILES notation for (4S,5S)-2-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane?
The canonical SMILES for (4S,5S)-2-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane is COC(c1ccccc1)(c1ccccc1)[C@H]1OB([C@@H]2C[C@H]2[C@H]2COC(C)(C)O2)O[C@@H]1C(OC)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S,5S)-2-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane?
The InChIKey is CJSJVMYMJVQHLW-DWZFQDHRSA-N. The full InChI is InChI=1S/C38H41BO6/c1-36(2)42-26-33(43-36)31-25-32(31)39-44-34(37(40-3,27-17-9-5-10-18-27)28-19-11-6-12-20-28)35(45-39)38(41-4,29-21-13-7-14-22-29)30-23-15-8-16-24-30/h5-24,31-35H,25-26H2,1-4H3/t31-,32-,33-,34+,35+/m1/s1.
What are the key properties of (4S,5S)-2-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane?
(4S,5S)-2-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane has a molecular weight of 604.55 g/mol, XLogP of 6.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 10507855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).