(2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane

C26H27ClO4 — CID 129175845

IUPAC(2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane
SMILESCl[C@@H]1OC[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H27ClO4/c27-26-25(30-18-22-14-8-3-9-15-22)24(29-17-21-12-6-2-7-13-21)23(19-31-26)28-16-20-10-4-1-5-11-20/h1-15,23-26H,16-19H2/t23-,24+,25-,26-/m1/s1
InChIKeyRRBNSVMHGCTGPZ-XDZVQPMWSA-N
MW438.95 g/mol
LogP5.34
Rot. Bonds9

About (2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane

(2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 129175845) has the molecular formula C26H27ClO4 and a molecular weight of 438.95 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane
PubChem CID129175845
Molecular FormulaC26H27ClO4
Molecular Weight438.95 g/mol
Exact Mass438.16
IUPAC Name(2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane
SMILESCl[C@@H]1OC[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H27ClO4/c27-26-25(30-18-22-14-8-3-9-15-22)24(29-17-21-12-6-2-7-13-21)23(19-31-26)28-16-20-10-4-1-5-11-20/h1-15,23-26H,16-19H2/t23-,24+,25-,26-/m1/s1
InChIKeyRRBNSVMHGCTGPZ-XDZVQPMWSA-N
XLogP5.34
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.95
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
(1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane
CID 10595861
(3R,4S,5R)-N-benzyl-3,4,5-tris(phenylmethoxy)oxan-2-amine
CID 71524271
(2R,3R,4S)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 25208780
(2R,5R)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 154723148
(3S,4S)-3-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 135017778
(2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane
CID 70592950
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
(2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane
CID 135033062
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 58242550
(2R,3R,4S,5R)-2-decoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102422537

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane (CID 129175845) is (2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane is Cl[C@@H]1OC[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is RRBNSVMHGCTGPZ-XDZVQPMWSA-N. The full InChI is InChI=1S/C26H27ClO4/c27-26-25(30-18-22-14-8-3-9-15-22)24(29-17-21-12-6-2-7-13-21)23(19-31-26)28-16-20-10-4-1-5-11-20/h1-15,23-26H,16-19H2/t23-,24+,25-,26-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane?
(2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 438.95 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 129175845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).