2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H34O7S — CID 86270641

IUPAC2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc2c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c1CCC2
InChIInChI=1S/C31H34O7S/c1-20-14-25(36-12-5-13-39(2,34)35)15-21-6-3-8-26-22(7-4-9-28(26)31(20)21)18-37-24-10-11-27-23(16-30(32)33)19-38-29(27)17-24/h4,7,9-11,14-15,17,23H,3,5-6,8,12-13,16,18-19H2,1-2H3,(H,32,33)/t23-/m1/s1
InChIKeyOGWKGIFSRMGHFB-HSZRJFAPSA-N
MW550.67 g/mol
LogP5.49
Rot. Bonds10

About 2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 86270641) has the molecular formula C31H34O7S and a molecular weight of 550.67 g/mol. Its IUPAC name is 2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID86270641
Molecular FormulaC31H34O7S
Molecular Weight550.67 g/mol
Exact Mass550.20
IUPAC Name2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc2c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c1CCC2
InChIInChI=1S/C31H34O7S/c1-20-14-25(36-12-5-13-39(2,34)35)15-21-6-3-8-26-22(7-4-9-28(26)31(20)21)18-37-24-10-11-27-23(16-30(32)33)19-38-29(27)17-24/h4,7,9-11,14-15,17,23H,3,5-6,8,12-13,16,18-19H2,1-2H3,(H,32,33)/t23-/m1/s1
InChIKeyOGWKGIFSRMGHFB-HSZRJFAPSA-N
XLogP5.49
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 86270641) is 2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCCCS(C)(=O)=O)cc2c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c1CCC2.
What is the InChIKey of 2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is OGWKGIFSRMGHFB-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H34O7S/c1-20-14-25(36-12-5-13-39(2,34)35)15-21-6-3-8-26-22(7-4-9-28(26)31(20)21)18-37-24-10-11-27-23(16-30(32)33)19-38-29(27)17-24/h4,7,9-11,14-15,17,23H,3,5-6,8,12-13,16,18-19H2,1-2H3,(H,32,33)/t23-/m1/s1.
What are the key properties of 2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 550.67 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 86270641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).