methyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C34H37FO7S — CID 118629937

IUPACmethyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(OCc3cc4c(cc3F)CCCc3cc(OCC5(C)CCS(=O)(=O)CC5)ccc3-4)ccc21
InChIInChI=1S/C34H37FO7S/c1-34(10-12-43(37,38)13-11-34)21-42-26-6-8-28-22(14-26)4-3-5-23-16-31(35)25(15-30(23)28)20-40-27-7-9-29-24(17-33(36)39-2)19-41-32(29)18-27/h6-9,14-16,18,24H,3-5,10-13,17,19-21H2,1-2H3/t24-/m1/s1
InChIKeyLUONJPPZEGEKOP-XMMPIXPASA-N
MW608.73 g/mol
LogP6.19
Rot. Bonds8

About methyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 118629937) has the molecular formula C34H37FO7S and a molecular weight of 608.73 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID118629937
Molecular FormulaC34H37FO7S
Molecular Weight608.73 g/mol
Exact Mass608.22
IUPAC Namemethyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(OCc3cc4c(cc3F)CCCc3cc(OCC5(C)CCS(=O)(=O)CC5)ccc3-4)ccc21
InChIInChI=1S/C34H37FO7S/c1-34(10-12-43(37,38)13-11-34)21-42-26-6-8-28-22(14-26)4-3-5-23-16-31(35)25(15-30(23)28)20-40-27-7-9-29-24(17-33(36)39-2)19-41-32(29)18-27/h6-9,14-16,18,24H,3-5,10-13,17,19-21H2,1-2H3/t24-/m1/s1
InChIKeyLUONJPPZEGEKOP-XMMPIXPASA-N
XLogP6.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S)-6-[[13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86271319
methyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate
CID 118619391
4-[[13-fluoro-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol
CID 129107032
methyl 2-[6-(1,2,3,4-tetrahydroquinolin-8-ylmethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 59369310
methyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 59342571
methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 169306921
2-[6-[[13-[(4-hydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 144692331
methyl 2-[(3S)-6-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 118629907
methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 59369201
3-[(3S)-6-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
CID 129107198
methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 169306861
methyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 169306903

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 118629937) is methyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(OCc3cc4c(cc3F)CCCc3cc(OCC5(C)CCS(=O)(=O)CC5)ccc3-4)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is LUONJPPZEGEKOP-XMMPIXPASA-N. The full InChI is InChI=1S/C34H37FO7S/c1-34(10-12-43(37,38)13-11-34)21-42-26-6-8-28-22(14-26)4-3-5-23-16-31(35)25(15-30(23)28)20-40-27-7-9-29-24(17-33(36)39-2)19-41-32(29)18-27/h6-9,14-16,18,24H,3-5,10-13,17,19-21H2,1-2H3/t24-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 608.73 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 118629937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).