(3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-phenylhex-5-en-3-ol

C42H43BO5 — CID 102337875

IUPAC(3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-phenylhex-5-en-3-ol
SMILESC=C[C@@H](B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C42H43BO5/c1-4-37(38(44)31-30-32-20-10-5-11-21-32)43-47-39(41(45-2,33-22-12-6-13-23-33)34-24-14-7-15-25-34)40(48-43)42(46-3,35-26-16-8-17-27-35)36-28-18-9-19-29-36/h4-29,37-40,44H,1,30-31H2,2-3H3/t37-,38+,39-,40-/m1/s1
InChIKeyODWDUUHBNZGQHL-KKOUMEGGSA-N
MW638.61 g/mol
LogP7.99
Rot. Bonds14

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

(3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-phenylhex-5-en-3-ol (PubChem CID 102337875) has the molecular formula C42H43BO5 and a molecular weight of 638.61 g/mol. Its IUPAC name is (3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-phenylhex-5-en-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-phenylhex-5-en-3-ol
PubChem CID102337875
Molecular FormulaC42H43BO5
Molecular Weight638.61 g/mol
Exact Mass638.32
IUPAC Name(3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-phenylhex-5-en-3-ol
SMILESC=C[C@@H](B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C42H43BO5/c1-4-37(38(44)31-30-32-20-10-5-11-21-32)43-47-39(41(45-2,33-22-12-6-13-23-33)34-24-14-7-15-25-34)40(48-43)42(46-3,35-26-16-8-17-27-35)36-28-18-9-19-29-36/h4-29,37-40,44H,1,30-31H2,2-3H3/t37-,38+,39-,40-/m1/s1
InChIKeyODWDUUHBNZGQHL-KKOUMEGGSA-N
XLogP7.99
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-phenylhex-5-en-3-ol?
The IUPAC name of (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) is (3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-phenylhex-5-en-3-ol.
What is the SMILES notation for (3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-phenylhex-5-en-3-ol?
The canonical SMILES for (3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-phenylhex-5-en-3-ol is C=C[C@@H](B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1)[C@@H](O)CCc1ccccc1.
What is the InChIKey of (3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-phenylhex-5-en-3-ol?
The InChIKey is ODWDUUHBNZGQHL-KKOUMEGGSA-N. The full InChI is InChI=1S/C42H43BO5/c1-4-37(38(44)31-30-32-20-10-5-11-21-32)43-47-39(41(45-2,33-22-12-6-13-23-33)34-24-14-7-15-25-34)40(48-43)42(46-3,35-26-16-8-17-27-35)36-28-18-9-19-29-36/h4-29,37-40,44H,1,30-31H2,2-3H3/t37-,38+,39-,40-/m1/s1.
What are the key properties of (3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-phenylhex-5-en-3-ol?
(3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-phenylhex-5-en-3-ol has a molecular weight of 638.61 g/mol, XLogP of 7.99, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-phenylhex-5-en-3-ol is sourced from PubChem (CID 102337875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).