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

C33H41ClO5 — CID 10099141

IUPAC(2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane
SMILESC[C@@H]1O[C@H](OCCCCCCCl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H41ClO5/c1-26-30(36-23-27-15-7-4-8-16-27)31(37-24-28-17-9-5-10-18-28)32(38-25-29-19-11-6-12-20-29)33(39-26)35-22-14-3-2-13-21-34/h4-12,15-20,26,30-33H,2-3,13-14,21-25H2,1H3/t26-,30+,31+,32-,33-/m0/s1
InChIKeyXZAZLWRWCGBCAL-UGNQTYMGSA-N
MW553.14 g/mol
LogP7.30
Rot. Bonds16

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

(2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 10099141) has the molecular formula C33H41ClO5 and a molecular weight of 553.14 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane
PubChem CID10099141
Molecular FormulaC33H41ClO5
Molecular Weight553.14 g/mol
Exact Mass552.26
IUPAC Name(2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane
SMILESC[C@@H]1O[C@H](OCCCCCCCl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H41ClO5/c1-26-30(36-23-27-15-7-4-8-16-27)31(37-24-28-17-9-5-10-18-28)32(38-25-29-19-11-6-12-20-29)33(39-26)35-22-14-3-2-13-21-34/h4-12,15-20,26,30-33H,2-3,13-14,21-25H2,1H3/t26-,30+,31+,32-,33-/m0/s1
InChIKeyXZAZLWRWCGBCAL-UGNQTYMGSA-N
XLogP7.30
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.14
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexanal
CID 101385831
N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine
CID 101093155
4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid
CID 102014544
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
(2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 11123271
(2R,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 102142905
(2R,3S,4S,5R,6R)-2-methyl-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11377812
6-methyl-2-[6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxy-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 163088861
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(2R,3S,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-ol
CID 11080578
(2S,3R,4S,5S,6S)-2-methoxy-3,6-dimethyl-4,5-bis(phenylmethoxy)oxane
CID 101084326
(2R,3R,4R,5S,6S)-2,4,5-trimethoxy-6-methyl-3-phenylmethoxyoxane
CID 11500331

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane (CID 10099141) is (2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane is C[C@@H]1O[C@H](OCCCCCCCl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is XZAZLWRWCGBCAL-UGNQTYMGSA-N. The full InChI is InChI=1S/C33H41ClO5/c1-26-30(36-23-27-15-7-4-8-16-27)31(37-24-28-17-9-5-10-18-28)32(38-25-29-19-11-6-12-20-29)33(39-26)35-22-14-3-2-13-21-34/h4-12,15-20,26,30-33H,2-3,13-14,21-25H2,1H3/t26-,30+,31+,32-,33-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane?
(2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 553.14 g/mol, XLogP of 7.30, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 10099141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).