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

C28H31ClO4 — CID 90859316

IUPAC(2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCC1[C@@H](Cl)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H31ClO4/c1-21-26(31-18-23-13-7-3-8-14-23)27(32-19-24-15-9-4-10-16-24)25(33-28(21)29)20-30-17-22-11-5-2-6-12-22/h2-16,21,25-28H,17-20H2,1H3/t21?,25?,26-,27+,28-/m0/s1
InChIKeyDFOWUHHNUXKDNM-IXELTYQVSA-N
MW467.01 g/mol
LogP5.97
Rot. Bonds10

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

(2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 90859316) has the molecular formula C28H31ClO4 and a molecular weight of 467.01 g/mol. Its IUPAC name is (2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID90859316
Molecular FormulaC28H31ClO4
Molecular Weight467.01 g/mol
Exact Mass466.19
IUPAC Name(2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCC1[C@@H](Cl)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H31ClO4/c1-21-26(31-18-23-13-7-3-8-14-23)27(32-19-24-15-9-4-10-16-24)25(33-28(21)29)20-30-17-22-11-5-2-6-12-22/h2-16,21,25-28H,17-20H2,1H3/t21?,25?,26-,27+,28-/m0/s1
InChIKeyDFOWUHHNUXKDNM-IXELTYQVSA-N
XLogP5.97
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 ≤ 55.97
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,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11091791
(3R,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 91311406
(3S,4R,5R)-3-fluoro-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 130316791
2,4,5-trimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 71099139
(2S,4R,5S)-2,3-dimethyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 91212823
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 90859316) is (2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CC1[C@@H](Cl)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is DFOWUHHNUXKDNM-IXELTYQVSA-N. The full InChI is InChI=1S/C28H31ClO4/c1-21-26(31-18-23-13-7-3-8-14-23)27(32-19-24-15-9-4-10-16-24)25(33-28(21)29)20-30-17-22-11-5-2-6-12-22/h2-16,21,25-28H,17-20H2,1H3/t21?,25?,26-,27+,28-/m0/s1.
What are the key properties of (2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 467.01 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 90859316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).