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

C37H41BO5 — CID 102337877

IUPAC(3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylhex-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)C(C)C
InChIInChI=1S/C37H41BO5/c1-6-32(33(39)27(2)3)38-42-34(36(40-4,28-19-11-7-12-20-28)29-21-13-8-14-22-29)35(43-38)37(41-5,30-23-15-9-16-24-30)31-25-17-10-18-26-31/h6-27,32-35,39H,1H2,2-5H3/t32-,33-,34-,35-/m1/s1
InChIKeyUDNHPSBCERTOCY-BAQBVXSRSA-N
MW576.54 g/mol
LogP7.01
Rot. Bonds12

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

(3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylhex-5-en-3-ol (PubChem CID 102337877) has the molecular formula C37H41BO5 and a molecular weight of 576.54 g/mol. Its IUPAC name is (3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylhex-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]-2-methylhex-5-en-3-ol
PubChem CID102337877
Molecular FormulaC37H41BO5
Molecular Weight576.54 g/mol
Exact Mass576.30
IUPAC Name(3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylhex-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)C(C)C
InChIInChI=1S/C37H41BO5/c1-6-32(33(39)27(2)3)38-42-34(36(40-4,28-19-11-7-12-20-28)29-21-13-8-14-22-29)35(43-38)37(41-5,30-23-15-9-16-24-30)31-25-17-10-18-26-31/h6-27,32-35,39H,1H2,2-5H3/t32-,33-,34-,35-/m1/s1
InChIKeyUDNHPSBCERTOCY-BAQBVXSRSA-N
XLogP7.01
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.54
LogP ≤ 57.01
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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Related Compounds

(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
(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane
CID 11627938
[(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-1-cyclohexylbut-3-enoxy]-tert-butyl-dimethylsilane
CID 46914789
(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol
CID 72735742
(4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
CID 101481542
(E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol
CID 135079626
2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane
CID 134903834
[(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 72735741
[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol
CID 10530352
(E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol
CID 10769209
(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
(4R,5R)-2-[(1R,2R)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
CID 15831226

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]-2-methylhex-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]-2-methylhex-5-en-3-ol (CID 102337877) is (3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylhex-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]-2-methylhex-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]-2-methylhex-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)C(C)C.
What is the InChIKey of (3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylhex-5-en-3-ol?
The InChIKey is UDNHPSBCERTOCY-BAQBVXSRSA-N. The full InChI is InChI=1S/C37H41BO5/c1-6-32(33(39)27(2)3)38-42-34(36(40-4,28-19-11-7-12-20-28)29-21-13-8-14-22-29)35(43-38)37(41-5,30-23-15-9-16-24-30)31-25-17-10-18-26-31/h6-27,32-35,39H,1H2,2-5H3/t32-,33-,34-,35-/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]-2-methylhex-5-en-3-ol?
(3S,4R)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylhex-5-en-3-ol has a molecular weight of 576.54 g/mol, XLogP of 7.01, 12 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]-2-methylhex-5-en-3-ol is sourced from PubChem (CID 102337877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).