[(2R,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-3-yl]methanol

C26H34O7S2 — CID 122212944

IUPAC[(2R,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-3-yl]methanol
SMILESCOc1ccc([C@@H]2OC[C@@H](C3(c4cc(OC)c(OC)c(OC)c4)SCCCS3)[C@@H]2CO)cc1OC
InChIInChI=1S/C26H34O7S2/c1-28-20-8-7-16(11-21(20)29-2)24-18(14-27)19(15-33-24)26(34-9-6-10-35-26)17-12-22(30-3)25(32-5)23(13-17)31-4/h7-8,11-13,18-19,24,27H,6,9-10,14-15H2,1-5H3/t18-,19+,24-/m0/s1
InChIKeyWJTYHUCXJREQHF-GLDPYIMESA-N
MW522.69 g/mol
LogP4.75
Rot. Bonds9

About [(2R,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-3-yl]methanol

[(2R,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-3-yl]methanol (PubChem CID 122212944) has the molecular formula C26H34O7S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is [(2R,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-3-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-3-yl]methanol
PubChem CID122212944
Molecular FormulaC26H34O7S2
Molecular Weight522.69 g/mol
Exact Mass522.17
IUPAC Name[(2R,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-3-yl]methanol
SMILESCOc1ccc([C@@H]2OC[C@@H](C3(c4cc(OC)c(OC)c(OC)c4)SCCCS3)[C@@H]2CO)cc1OC
InChIInChI=1S/C26H34O7S2/c1-28-20-8-7-16(11-21(20)29-2)24-18(14-27)19(15-33-24)26(34-9-6-10-35-26)17-12-22(30-3)25(32-5)23(13-17)31-4/h7-8,11-13,18-19,24,27H,6,9-10,14-15H2,1-5H3/t18-,19+,24-/m0/s1
InChIKeyWJTYHUCXJREQHF-GLDPYIMESA-N
XLogP4.75
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3,4-Dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane
CID 4485701
(2R,3R,4R,5R)-3,4-Dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)tetrahydrofuran
CID 10048436
Fragransin D2
CID 14015416
Fragransin C1
CID 13870578
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol
CID 73803060
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol
CID 102139104
Fragransin D3
CID 131751451
(-)-Cubebinin
CID 44575401
5-[(2S,3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol
CID 118711165
(4E,6E,10Z)-4-methyl-1-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol
CID 9888838
(1S)-1,5-Anhydro-1-[2,4-dimethoxy-5-(4-ethoxybenzyl)phenyl]-1-thio-D-glucitol
CID 46204822
Ligraminol A
CID 56599264

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-3-yl]methanol?
The IUPAC name of [(2R,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-3-yl]methanol (CID 122212944) is [(2R,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-3-yl]methanol.
What is the SMILES notation for [(2R,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-3-yl]methanol?
The canonical SMILES for [(2R,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-3-yl]methanol is COc1ccc([C@@H]2OC[C@@H](C3(c4cc(OC)c(OC)c(OC)c4)SCCCS3)[C@@H]2CO)cc1OC.
What is the InChIKey of [(2R,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-3-yl]methanol?
The InChIKey is WJTYHUCXJREQHF-GLDPYIMESA-N. The full InChI is InChI=1S/C26H34O7S2/c1-28-20-8-7-16(11-21(20)29-2)24-18(14-27)19(15-33-24)26(34-9-6-10-35-26)17-12-22(30-3)25(32-5)23(13-17)31-4/h7-8,11-13,18-19,24,27H,6,9-10,14-15H2,1-5H3/t18-,19+,24-/m0/s1.
What are the key properties of [(2R,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-3-yl]methanol?
[(2R,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-3-yl]methanol has a molecular weight of 522.69 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-3-yl]methanol is sourced from PubChem (CID 122212944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).