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

C27H29ClO4 — CID 11123271

IUPAC(2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
SMILESC[C@@H]1O[C@@H](Cl)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H29ClO4/c1-20-24(29-17-21-11-5-2-6-12-21)25(30-18-22-13-7-3-8-14-22)26(27(28)32-20)31-19-23-15-9-4-10-16-23/h2-16,20,24-27H,17-19H2,1H3/t20-,24-,25+,26+,27+/m0/s1
InChIKeyCJIZBFMHPZLEHQ-CMKGNXEASA-N
MW452.98 g/mol
LogP5.73
Rot. Bonds9

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

(2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 11123271) has the molecular formula C27H29ClO4 and a molecular weight of 452.98 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
PubChem CID11123271
Molecular FormulaC27H29ClO4
Molecular Weight452.98 g/mol
Exact Mass452.18
IUPAC Name(2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
SMILESC[C@@H]1O[C@@H](Cl)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H29ClO4/c1-20-24(29-17-21-11-5-2-6-12-21)25(30-18-22-13-7-3-8-14-22)26(27(28)32-20)31-19-23-15-9-4-10-16-23/h2-16,20,24-27H,17-19H2,1H3/t20-,24-,25+,26+,27+/m0/s1
InChIKeyCJIZBFMHPZLEHQ-CMKGNXEASA-N
XLogP5.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.98
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 102142905
[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 15663134
(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 58242550
(2R,4R)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 59270262
[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2S,3R,4S,5S,6S)-2-methoxy-3,6-dimethyl-4,5-bis(phenylmethoxy)oxane
CID 101084326
(2R,5R)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 154723148
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
(1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane
CID 134936663
(2R,3S,4R,6S)-2-methyl-3,6-bis(phenylmethoxy)oxan-4-ol
CID 14466621

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane (CID 11123271) is (2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane is C[C@@H]1O[C@@H](Cl)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is CJIZBFMHPZLEHQ-CMKGNXEASA-N. The full InChI is InChI=1S/C27H29ClO4/c1-20-24(29-17-21-11-5-2-6-12-21)25(30-18-22-13-7-3-8-14-22)26(27(28)32-20)31-19-23-15-9-4-10-16-23/h2-16,20,24-27H,17-19H2,1H3/t20-,24-,25+,26+,27+/m0/s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane?
(2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 452.98 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 11123271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).