2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid

C78H76O10S2 — CID 139192160

IUPAC2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid
SMILESCCCc1ccc(-c2ccc(-c3sc(-c4ccc(-c5ccc(CCC)cc5)cc4)c4c3OC[C@@H](COCC(=O)O)O4)cc2)cc1.CCCc1ccc(-c2ccc(-c3sc(-c4ccc(-c5ccc(CCC)cc5)cc4)c4c3OC[C@H](COCC(=O)O)O4)cc2)cc1
InChIInChI=1S/2C39H38O5S/c2*1-3-5-26-7-11-28(12-8-26)30-15-19-32(20-16-30)38-36-37(44-34(24-43-36)23-42-25-35(40)41)39(45-38)33-21-17-31(18-22-33)29-13-9-27(6-4-2)10-14-29/h2*7-22,34H,3-6,23-25H2,1-2H3,(H,40,41)/t2*34-/m10/s1
InChIKeyRFCHGOJMUOFPFR-UFONVIMJSA-N
MW1237.59 g/mol
LogP19.12
Rot. Bonds24

About 2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid

2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid (PubChem CID 139192160) has the molecular formula C78H76O10S2 and a molecular weight of 1237.59 g/mol. Its IUPAC name is 2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid
PubChem CID139192160
Molecular FormulaC78H76O10S2
Molecular Weight1237.59 g/mol
Exact Mass1236.49
IUPAC Name2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid
SMILESCCCc1ccc(-c2ccc(-c3sc(-c4ccc(-c5ccc(CCC)cc5)cc4)c4c3OC[C@@H](COCC(=O)O)O4)cc2)cc1.CCCc1ccc(-c2ccc(-c3sc(-c4ccc(-c5ccc(CCC)cc5)cc4)c4c3OC[C@H](COCC(=O)O)O4)cc2)cc1
InChIInChI=1S/2C39H38O5S/c2*1-3-5-26-7-11-28(12-8-26)30-15-19-32(20-16-30)38-36-37(44-34(24-43-36)23-42-25-35(40)41)39(45-38)33-21-17-31(18-22-33)29-13-9-27(6-4-2)10-14-29/h2*7-22,34H,3-6,23-25H2,1-2H3,(H,40,41)/t2*34-/m10/s1
InChIKeyRFCHGOJMUOFPFR-UFONVIMJSA-N
XLogP19.12
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.59
LogP ≤ 519.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid?
The IUPAC name of 2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid (CID 139192160) is 2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid is CCCc1ccc(-c2ccc(-c3sc(-c4ccc(-c5ccc(CCC)cc5)cc4)c4c3OC[C@@H](COCC(=O)O)O4)cc2)cc1.CCCc1ccc(-c2ccc(-c3sc(-c4ccc(-c5ccc(CCC)cc5)cc4)c4c3OC[C@H](COCC(=O)O)O4)cc2)cc1.
What is the InChIKey of 2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid?
The InChIKey is RFCHGOJMUOFPFR-UFONVIMJSA-N. The full InChI is InChI=1S/2C39H38O5S/c2*1-3-5-26-7-11-28(12-8-26)30-15-19-32(20-16-30)38-36-37(44-34(24-43-36)23-42-25-35(40)41)39(45-38)33-21-17-31(18-22-33)29-13-9-27(6-4-2)10-14-29/h2*7-22,34H,3-6,23-25H2,1-2H3,(H,40,41)/t2*34-/m10/s1.
What are the key properties of 2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid?
2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid has a molecular weight of 1237.59 g/mol, XLogP of 19.12, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid;2-[[(3S)-5,7-bis[4-(4-propylphenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methoxy]acetic acid is sourced from PubChem (CID 139192160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).