(3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol

C26H27BrO5 — CID 54179875

IUPAC(3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol
SMILESOC1(Br)OCC(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H27BrO5/c27-26(28)25(31-18-22-14-8-3-9-15-22)24(30-17-21-12-6-2-7-13-21)23(19-32-26)29-16-20-10-4-1-5-11-20/h1-15,23-25,28H,16-19H2/t23?,24-,25+,26?/m0/s1
InChIKeyPBAZGHRLDYBNGQ-OONXHFSZSA-N
MW499.40 g/mol
LogP4.81
Rot. Bonds9

About (3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol

(3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol (PubChem CID 54179875) has the molecular formula C26H27BrO5 and a molecular weight of 499.40 g/mol. Its IUPAC name is (3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol.

Molecular Properties

Compound Name(3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol
PubChem CID54179875
Molecular FormulaC26H27BrO5
Molecular Weight499.40 g/mol
Exact Mass498.10
IUPAC Name(3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol
SMILESOC1(Br)OCC(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H27BrO5/c27-26(28)25(31-18-22-14-8-3-9-15-22)24(30-17-21-12-6-2-7-13-21)23(19-32-26)29-16-20-10-4-1-5-11-20/h1-15,23-25,28H,16-19H2/t23?,24-,25+,26?/m0/s1
InChIKeyPBAZGHRLDYBNGQ-OONXHFSZSA-N
XLogP4.81
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 14427833
(1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane
CID 10595861
(4aR,6S,7R,8S,8aR)-6-bromo-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol
CID 175136140
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631
(2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane
CID 129175845
(1R,2R,3R,5S)-5-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-ol
CID 59979356
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
(2R,3S,4R,5R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 144531993
3,4,5-tris(phenylmethoxy)piperidine
CID 14642637
(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-prop-2-enyloxolane-2-carboxylic acid
CID 10832829

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol?
The IUPAC name of (3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol (CID 54179875) is (3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol.
What is the SMILES notation for (3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol?
The canonical SMILES for (3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol is OC1(Br)OCC(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol?
The InChIKey is PBAZGHRLDYBNGQ-OONXHFSZSA-N. The full InChI is InChI=1S/C26H27BrO5/c27-26(28)25(31-18-22-14-8-3-9-15-22)24(30-17-21-12-6-2-7-13-21)23(19-32-26)29-16-20-10-4-1-5-11-20/h1-15,23-25,28H,16-19H2/t23?,24-,25+,26?/m0/s1.
What are the key properties of (3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol?
(3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol has a molecular weight of 499.40 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol is sourced from PubChem (CID 54179875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).