[(1S,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol

C34H35BO5 — CID 11800453

IUPAC[(1S,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@@H]2C[C@@H]2CO)O[C@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H35BO5/c1-37-33(26-15-7-3-8-16-26,27-17-9-4-10-18-27)31-32(40-35(39-31)30-23-25(30)24-36)34(38-2,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22,25,30-32,36H,23-24H2,1-2H3/t25-,30-,31-,32-/m1/s1
InChIKeyOQFUWDAUXJPPRX-ATXOEVEQSA-N
MW534.46 g/mol
LogP5.82
Rot. Bonds10

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

[(1S,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol (PubChem CID 11800453) has the molecular formula C34H35BO5 and a molecular weight of 534.46 g/mol. Its IUPAC name is [(1S,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol.

Molecular Properties

Compound Name[(1S,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol
PubChem CID11800453
Molecular FormulaC34H35BO5
Molecular Weight534.46 g/mol
Exact Mass534.26
IUPAC Name[(1S,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@@H]2C[C@@H]2CO)O[C@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H35BO5/c1-37-33(26-15-7-3-8-16-26,27-17-9-4-10-18-27)31-32(40-35(39-31)30-23-25(30)24-36)34(38-2,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22,25,30-32,36H,23-24H2,1-2H3/t25-,30-,31-,32-/m1/s1
InChIKeyOQFUWDAUXJPPRX-ATXOEVEQSA-N
XLogP5.82
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2,5-bis(benzyloxy)-1,6-diphenylhexane-3,4-diol
CID 3011293
1,3-Bis(trityloxy)-2-propanol
CID 225077
(2S,3S,4R,5R,6R)-2-(cyclopropylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 44414533
(2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol
CID 90672270
(+)-4,5-Bis[hydroxy(diphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolane
CID 10580038
(2R,3R)-1,4-dimethoxy-1,1,4,4-tetraphenylbutane-2,3-diol
CID 11048714
Bzfquvjtvjavqz-ocmxbqlysa-
CID 10507425
Oqfuwdauxjpprx-spjmrjsysa-
CID 10530352
Bzfquvjtvjavqz-ngfciibrsa-
CID 10650852
(E)-3-[(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol
CID 15469354
[(E)-5-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]pent-4-enoxy]-tert-butyl-diphenylsilane
CID 15488684
[(E)-3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy]-tert-butyl-dimethylsilane
CID 15488685

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol?
The IUPAC name of [(1S,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol (CID 11800453) is [(1S,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol.
What is the SMILES notation for [(1S,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol?
The canonical SMILES for [(1S,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol is COC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@@H]2C[C@@H]2CO)O[C@H]1C(OC)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol?
The InChIKey is OQFUWDAUXJPPRX-ATXOEVEQSA-N. The full InChI is InChI=1S/C34H35BO5/c1-37-33(26-15-7-3-8-16-26,27-17-9-4-10-18-27)31-32(40-35(39-31)30-23-25(30)24-36)34(38-2,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22,25,30-32,36H,23-24H2,1-2H3/t25-,30-,31-,32-/m1/s1.
What are the key properties of [(1S,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol?
[(1S,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol has a molecular weight of 534.46 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol is sourced from PubChem (CID 11800453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).