(2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane

C22H34O7S2 — CID 10390158

IUPAC(2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](CC2SCCCS2)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H34O7S2/c1-23-14-27-20-19(26-13-16-8-5-4-6-9-16)17(12-18-30-10-7-11-31-18)29-22(25-3)21(20)28-15-24-2/h4-6,8-9,17-22H,7,10-15H2,1-3H3/t17-,19-,20+,21-,22+/m1/s1
InChIKeyHUQCJWQLTYUKQH-VOFPXKNKSA-N
MW474.64 g/mol
LogP3.51
Rot. Bonds12

About (2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane

(2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane (PubChem CID 10390158) has the molecular formula C22H34O7S2 and a molecular weight of 474.64 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane
PubChem CID10390158
Molecular FormulaC22H34O7S2
Molecular Weight474.64 g/mol
Exact Mass474.17
IUPAC Name(2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](CC2SCCCS2)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H34O7S2/c1-23-14-27-20-19(26-13-16-8-5-4-6-9-16)17(12-18-30-10-7-11-31-18)29-22(25-3)21(20)28-15-24-2/h4-6,8-9,17-22H,7,10-15H2,1-3H3/t17-,19-,20+,21-,22+/m1/s1
InChIKeyHUQCJWQLTYUKQH-VOFPXKNKSA-N
XLogP3.51
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane 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,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11478607
(2S,3S,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 67155731
3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane
CID 10456547
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
(2S,3S,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanylmethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 50906249
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetonitrile
CID 135027342
2-[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol
CID 67629587
2-methoxy-6-(methylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 134832275

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane (CID 10390158) is (2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane is COCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](CC2SCCCS2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane?
The InChIKey is HUQCJWQLTYUKQH-VOFPXKNKSA-N. The full InChI is InChI=1S/C22H34O7S2/c1-23-14-27-20-19(26-13-16-8-5-4-6-9-16)17(12-18-30-10-7-11-31-18)29-22(25-3)21(20)28-15-24-2/h4-6,8-9,17-22H,7,10-15H2,1-3H3/t17-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane?
(2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane has a molecular weight of 474.64 g/mol, XLogP of 3.51, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane is sourced from PubChem (CID 10390158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).