2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol

C22H28O7S2 — CID 22873813

IUPAC2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol
SMILESCOc1cc([C@H]2CS[C@H](c3cc(OC)c(OCCO)c(OC)c3)S2)cc(OC)c1OC
InChIInChI=1S/C22H28O7S2/c1-24-15-8-13(9-16(25-2)20(15)28-5)19-12-30-22(31-19)14-10-17(26-3)21(29-7-6-23)18(11-14)27-4/h8-11,19,22-23H,6-7,12H2,1-5H3/t19-,22+/m1/s1
InChIKeyLPUUBLSMPGPPCY-KNQAVFIVSA-N
MW468.59 g/mol
LogP4.32
Rot. Bonds10

About 2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol

2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol (PubChem CID 22873813) has the molecular formula C22H28O7S2 and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol
PubChem CID22873813
Molecular FormulaC22H28O7S2
Molecular Weight468.59 g/mol
Exact Mass468.13
IUPAC Name2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol
SMILESCOc1cc([C@H]2CS[C@H](c3cc(OC)c(OCCO)c(OC)c3)S2)cc(OC)c1OC
InChIInChI=1S/C22H28O7S2/c1-24-15-8-13(9-16(25-2)20(15)28-5)19-12-30-22(31-19)14-10-17(26-3)21(29-7-6-23)18(11-14)27-4/h8-11,19,22-23H,6-7,12H2,1-5H3/t19-,22+/m1/s1
InChIKeyLPUUBLSMPGPPCY-KNQAVFIVSA-N
XLogP4.32
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol?
The IUPAC name of 2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol (CID 22873813) is 2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol?
The canonical SMILES for 2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol is COc1cc([C@H]2CS[C@H](c3cc(OC)c(OCCO)c(OC)c3)S2)cc(OC)c1OC.
What is the InChIKey of 2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol?
The InChIKey is LPUUBLSMPGPPCY-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H28O7S2/c1-24-15-8-13(9-16(25-2)20(15)28-5)19-12-30-22(31-19)14-10-17(26-3)21(29-7-6-23)18(11-14)27-4/h8-11,19,22-23H,6-7,12H2,1-5H3/t19-,22+/m1/s1.
What are the key properties of 2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol?
2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol has a molecular weight of 468.59 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol is sourced from PubChem (CID 22873813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).