1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one

C26H34O9S — CID 139747589

IUPAC1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
SMILESCCCOc1c(OCC(C)=O)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O
InChIInChI=1S/C26H34O9S/c1-7-10-33-26-23(34-15-16(2)27)13-18(14-24(26)36(6,28)29)20-9-8-19(35-20)17-11-21(30-3)25(32-5)22(12-17)31-4/h11-14,19-20H,7-10,15H2,1-6H3
InChIKeyHSEKEWHOVJYPNR-UHFFFAOYSA-N
MW522.62 g/mol
LogP4.47
Rot. Bonds12

About 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one

1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one (PubChem CID 139747589) has the molecular formula C26H34O9S and a molecular weight of 522.62 g/mol. Its IUPAC name is 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one.

Molecular Properties

Compound Name1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
PubChem CID139747589
Molecular FormulaC26H34O9S
Molecular Weight522.62 g/mol
Exact Mass522.19
IUPAC Name1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
SMILESCCCOc1c(OCC(C)=O)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O
InChIInChI=1S/C26H34O9S/c1-7-10-33-26-23(34-15-16(2)27)13-18(14-24(26)36(6,28)29)20-9-8-19(35-20)17-11-21(30-3)25(32-5)22(12-17)31-4/h11-14,19-20H,7-10,15H2,1-6H3
InChIKeyHSEKEWHOVJYPNR-UHFFFAOYSA-N
XLogP4.47
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one?
The IUPAC name of 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one (CID 139747589) is 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one.
What is the SMILES notation for 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one?
The canonical SMILES for 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one is CCCOc1c(OCC(C)=O)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O.
What is the InChIKey of 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one?
The InChIKey is HSEKEWHOVJYPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O9S/c1-7-10-33-26-23(34-15-16(2)27)13-18(14-24(26)36(6,28)29)20-9-8-19(35-20)17-11-21(30-3)25(32-5)22(12-17)31-4/h11-14,19-20H,7-10,15H2,1-6H3.
What are the key properties of 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one?
1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one has a molecular weight of 522.62 g/mol, XLogP of 4.47, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one is sourced from PubChem (CID 139747589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).