(2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane

C22H28O4S — CID 70401013

IUPAC(2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane
SMILESCOc1ccc([C@H]2S[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC
InChIInChI=1S/C22H28O4S/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1
InChIKeyIPFNSBCMIQYCFA-GKHNXXNSSA-N
MW388.53 g/mol
LogP5.52
Rot. Bonds6

About (2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane

(2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane (PubChem CID 70401013) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane
PubChem CID70401013
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Name(2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane
SMILESCOc1ccc([C@H]2S[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC
InChIInChI=1S/C22H28O4S/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1
InChIKeyIPFNSBCMIQYCFA-GKHNXXNSSA-N
XLogP5.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
CID 166441849
4-[(1R,2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
CID 16756782
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
(1S,2S,3R)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 3045276
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558
2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium
CID 4172110
2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium chloride
CID 21241028
(1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102108255
5-[(2S,3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 102353917
4-[(2S,3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]phenol
CID 51694144
4-[(2S,3R,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
CID 163044948
4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
CID 131751451

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane?
The IUPAC name of (2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane (CID 70401013) is (2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane.
What is the SMILES notation for (2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane?
The canonical SMILES for (2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane is COc1ccc([C@H]2S[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC.
What is the InChIKey of (2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane?
The InChIKey is IPFNSBCMIQYCFA-GKHNXXNSSA-N. The full InChI is InChI=1S/C22H28O4S/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1.
What are the key properties of (2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane?
(2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane has a molecular weight of 388.53 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane is sourced from PubChem (CID 70401013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).