(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane

C28H31ClO4 — CID 58242550

IUPAC(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
SMILESCC[C@H]1O[C@H](Cl)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H31ClO4/c1-2-24-25(30-18-21-12-6-3-7-13-21)26(31-19-22-14-8-4-9-15-22)27(28(29)33-24)32-20-23-16-10-5-11-17-23/h3-17,24-28H,2,18-20H2,1H3/t24-,25-,26+,27-,28+/m1/s1
InChIKeyBBZGOHHPQZGSRC-DFLSAPQXSA-N
MW467.01 g/mol
LogP6.12
Rot. Bonds10

About (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane

(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 58242550) has the molecular formula C28H31ClO4 and a molecular weight of 467.01 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
PubChem CID58242550
Molecular FormulaC28H31ClO4
Molecular Weight467.01 g/mol
Exact Mass466.19
IUPAC Name(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
SMILESCC[C@H]1O[C@H](Cl)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H31ClO4/c1-2-24-25(30-18-21-12-6-3-7-13-21)26(31-19-22-14-8-4-9-15-22)27(28(29)33-24)32-20-23-16-10-5-11-17-23/h3-17,24-28H,2,18-20H2,1H3/t24-,25-,26+,27-,28+/m1/s1
InChIKeyBBZGOHHPQZGSRC-DFLSAPQXSA-N
XLogP6.12
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 56.12
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,5R)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 154723148
(2R,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 102142905
(2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 11123271
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 20743032
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11016689
(2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane
CID 70592950
(2R,3R,5R)-5-ethyl-3-methyl-4-phenylmethoxyoxolan-2-ol
CID 121322520
(2R,3R,5S)-2-ethyl-5-fluoro-4-methyl-3-phenylmethoxyoxolane
CID 122695335
(2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90859316
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid
CID 58242648

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane (CID 58242550) is (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane is CC[C@H]1O[C@H](Cl)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is BBZGOHHPQZGSRC-DFLSAPQXSA-N. The full InChI is InChI=1S/C28H31ClO4/c1-2-24-25(30-18-21-12-6-3-7-13-21)26(31-19-22-14-8-4-9-15-22)27(28(29)33-24)32-20-23-16-10-5-11-17-23/h3-17,24-28H,2,18-20H2,1H3/t24-,25-,26+,27-,28+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane?
(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 467.01 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 58242550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).