2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid

C30H32O8S — CID 71612897

IUPAC2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc([C@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
InChIInChI=1S/C30H32O8S/c1-18-10-23(35-8-5-9-39(3,33)34)11-19(2)30(18)21-7-4-6-20(12-21)28-17-37-26-14-24-22(13-29(31)32)16-36-25(24)15-27(26)38-28/h4,6-7,10-12,14-15,22,28H,5,8-9,13,16-17H2,1-3H3,(H,31,32)/t22-,28-/m1/s1
InChIKeyJKYVMOIZUKBTDA-SKCUWOTOSA-N
MW552.65 g/mol
LogP5.25
Rot. Bonds9

About 2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid

2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (PubChem CID 71612897) has the molecular formula C30H32O8S and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
PubChem CID71612897
Molecular FormulaC30H32O8S
Molecular Weight552.65 g/mol
Exact Mass552.18
IUPAC Name2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc([C@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
InChIInChI=1S/C30H32O8S/c1-18-10-23(35-8-5-9-39(3,33)34)11-19(2)30(18)21-7-4-6-20(12-21)28-17-37-26-14-24-22(13-29(31)32)16-36-25(24)15-27(26)38-28/h4,6-7,10-12,14-15,22,28H,5,8-9,13,16-17H2,1-3H3,(H,31,32)/t22-,28-/m1/s1
InChIKeyJKYVMOIZUKBTDA-SKCUWOTOSA-N
XLogP5.25
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The IUPAC name of 2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (CID 71612897) is 2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid.
What is the SMILES notation for 2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The canonical SMILES for 2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc([C@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1.
What is the InChIKey of 2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The InChIKey is JKYVMOIZUKBTDA-SKCUWOTOSA-N. The full InChI is InChI=1S/C30H32O8S/c1-18-10-23(35-8-5-9-39(3,33)34)11-19(2)30(18)21-7-4-6-20(12-21)28-17-37-26-14-24-22(13-29(31)32)16-36-25(24)15-27(26)38-28/h4,6-7,10-12,14-15,22,28H,5,8-9,13,16-17H2,1-3H3,(H,31,32)/t22-,28-/m1/s1.
What are the key properties of 2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid has a molecular weight of 552.65 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is sourced from PubChem (CID 71612897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).