(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane

C35H37BO4 — CID 11627938

IUPAC(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane
SMILESC=C[C@H](CC)B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C35H37BO4/c1-5-31(6-2)36-39-32(34(37-3,27-19-11-7-12-20-27)28-21-13-8-14-22-28)33(40-36)35(38-4,29-23-15-9-16-24-29)30-25-17-10-18-26-30/h5,7-26,31-33H,1,6H2,2-4H3/t31-,32-,33-/m1/s1
InChIKeyPKTGBXUYJYRBJP-WRVRXEDSSA-N
MW532.49 g/mol
LogP7.41
Rot. Bonds11

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

(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane (PubChem CID 11627938) has the molecular formula C35H37BO4 and a molecular weight of 532.49 g/mol. Its IUPAC name is (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane
PubChem CID11627938
Molecular FormulaC35H37BO4
Molecular Weight532.49 g/mol
Exact Mass532.28
IUPAC Name(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane
SMILESC=C[C@H](CC)B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C35H37BO4/c1-5-31(6-2)36-39-32(34(37-3,27-19-11-7-12-20-27)28-21-13-8-14-22-28)33(40-36)35(38-4,29-23-15-9-16-24-29)30-25-17-10-18-26-30/h5,7-26,31-33H,1,6H2,2-4H3/t31-,32-,33-/m1/s1
InChIKeyPKTGBXUYJYRBJP-WRVRXEDSSA-N
XLogP7.41
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane?
The IUPAC name of (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane (CID 11627938) is (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane?
The canonical SMILES for (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane is C=C[C@H](CC)B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane?
The InChIKey is PKTGBXUYJYRBJP-WRVRXEDSSA-N. The full InChI is InChI=1S/C35H37BO4/c1-5-31(6-2)36-39-32(34(37-3,27-19-11-7-12-20-27)28-21-13-8-14-22-28)33(40-36)35(38-4,29-23-15-9-16-24-29)30-25-17-10-18-26-30/h5,7-26,31-33H,1,6H2,2-4H3/t31-,32-,33-/m1/s1.
What are the key properties of (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane?
(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane has a molecular weight of 532.49 g/mol, XLogP of 7.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 11627938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).