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

C24H32O11S2 — CID 12044496

IUPAC2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl methanesulfonate
SMILESCOc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OCCOS(C)(=O)=O)c(S(C)(=O)=O)c3)O2)cc(OC)c1OC
InChIInChI=1S/C24H32O11S2/c1-29-19-11-15(12-20(30-2)23(19)32-4)17-7-8-18(35-17)16-13-21(31-3)24(22(14-16)36(5,25)26)33-9-10-34-37(6,27)28/h11-14,17-18H,7-10H2,1-6H3/t17-,18-/m0/s1
InChIKeyPOIHPZATURQLCP-ROUUACIJSA-N
MW560.64 g/mol
LogP3.07
Rot. Bonds12

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

2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl methanesulfonate (PubChem CID 12044496) has the molecular formula C24H32O11S2 and a molecular weight of 560.64 g/mol. Its IUPAC name is 2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl methanesulfonate
PubChem CID12044496
Molecular FormulaC24H32O11S2
Molecular Weight560.64 g/mol
Exact Mass560.14
IUPAC Name2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl methanesulfonate
SMILESCOc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OCCOS(C)(=O)=O)c(S(C)(=O)=O)c3)O2)cc(OC)c1OC
InChIInChI=1S/C24H32O11S2/c1-29-19-11-15(12-20(30-2)23(19)32-4)17-7-8-18(35-17)16-13-21(31-3)24(22(14-16)36(5,25)26)33-9-10-34-37(6,27)28/h11-14,17-18H,7-10H2,1-6H3/t17-,18-/m0/s1
InChIKeyPOIHPZATURQLCP-ROUUACIJSA-N
XLogP3.07
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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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]ethyl methanesulfonate?
The IUPAC name of 2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl methanesulfonate (CID 12044496) is 2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl methanesulfonate is COc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OCCOS(C)(=O)=O)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]ethyl methanesulfonate?
The InChIKey is POIHPZATURQLCP-ROUUACIJSA-N. The full InChI is InChI=1S/C24H32O11S2/c1-29-19-11-15(12-20(30-2)23(19)32-4)17-7-8-18(35-17)16-13-21(31-3)24(22(14-16)36(5,25)26)33-9-10-34-37(6,27)28/h11-14,17-18H,7-10H2,1-6H3/t17-,18-/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]ethyl methanesulfonate?
2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl methanesulfonate has a molecular weight of 560.64 g/mol, XLogP of 3.07, 12 rotatable bonds, 0 hydrogen bond donors, and 11 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]ethyl methanesulfonate is sourced from PubChem (CID 12044496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).