2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol

C23H30O9S — CID 12044495

IUPAC2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol
SMILESCOc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OCCO)c(S(C)(=O)=O)c3)O2)cc(OC)c1OC
InChIInChI=1S/C23H30O9S/c1-27-18-10-14(11-19(28-2)22(18)30-4)16-6-7-17(32-16)15-12-20(29-3)23(31-9-8-24)21(13-15)33(5,25)26/h10-13,16-17,24H,6-9H2,1-5H3/t16-,17-/m0/s1
InChIKeyFSBGIQOHSUGNKC-IRXDYDNUSA-N
MW482.55 g/mol
LogP3.09
Rot. Bonds10

About 2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol

2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol (PubChem CID 12044495) has the molecular formula C23H30O9S and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol
PubChem CID12044495
Molecular FormulaC23H30O9S
Molecular Weight482.55 g/mol
Exact Mass482.16
IUPAC Name2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol
SMILESCOc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OCCO)c(S(C)(=O)=O)c3)O2)cc(OC)c1OC
InChIInChI=1S/C23H30O9S/c1-27-18-10-14(11-19(28-2)22(18)30-4)16-6-7-17(32-16)15-12-20(29-3)23(31-9-8-24)21(13-15)33(5,25)26/h10-13,16-17,24H,6-9H2,1-5H3/t16-,17-/m0/s1
InChIKeyFSBGIQOHSUGNKC-IRXDYDNUSA-N
XLogP3.09
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol?
The IUPAC name of 2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol (CID 12044495) is 2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol?
The canonical SMILES for 2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol is COc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OCCO)c(S(C)(=O)=O)c3)O2)cc(OC)c1OC.
What is the InChIKey of 2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol?
The InChIKey is FSBGIQOHSUGNKC-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H30O9S/c1-27-18-10-14(11-19(28-2)22(18)30-4)16-6-7-17(32-16)15-12-20(29-3)23(31-9-8-24)21(13-15)33(5,25)26/h10-13,16-17,24H,6-9H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of 2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol?
2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol has a molecular weight of 482.55 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol is sourced from PubChem (CID 12044495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).