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

C28H29FO5S — CID 129107032

IUPAC4-[[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
SMILESO=S1(=O)CCC(O)(COc2ccc3c(c2)CCCc2cc(F)c(COc4ccccc4)cc2-3)CC1
InChIInChI=1S/C28H29FO5S/c29-27-17-21-6-4-5-20-15-24(34-19-28(30)11-13-35(31,32)14-12-28)9-10-25(20)26(21)16-22(27)18-33-23-7-2-1-3-8-23/h1-3,7-10,15-17,30H,4-6,11-14,18-19H2
InChIKeyNFBKZWORAXDAFK-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.88
Rot. Bonds6

About 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

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 (PubChem CID 129107032) has the molecular formula C28H29FO5S and a molecular weight of 496.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID129107032
Molecular FormulaC28H29FO5S
Molecular Weight496.60 g/mol
Exact Mass496.17
IUPAC Name4-[[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
SMILESO=S1(=O)CCC(O)(COc2ccc3c(c2)CCCc2cc(F)c(COc4ccccc4)cc2-3)CC1
InChIInChI=1S/C28H29FO5S/c29-27-17-21-6-4-5-20-15-24(34-19-28(30)11-13-35(31,32)14-12-28)9-10-25(20)26(21)16-22(27)18-33-23-7-2-1-3-8-23/h1-3,7-10,15-17,30H,4-6,11-14,18-19H2
InChIKeyNFBKZWORAXDAFK-UHFFFAOYSA-N
XLogP4.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde
CID 118619239
2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid
CID 118619347
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
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
6-[(1-hydroxycyclopentyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 65210703
4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol
CID 129107160
6-[(4-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 114849263
1-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]cyclopentan-1-ol
CID 107684311
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
6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 103981660
1-[(4-phenylphenoxy)methyl]cyclopentan-1-ol
CID 65212692
6-(2-hydroxy-3-phenoxypropoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 109415774

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S1(=O)CCC(O)(COc2ccc3c(c2)CCCc2cc(F)c(COc4ccccc4)cc2-3)CC1.
What is the InChIKey of 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?
The InChIKey is NFBKZWORAXDAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FO5S/c29-27-17-21-6-4-5-20-15-24(34-19-28(30)11-13-35(31,32)14-12-28)9-10-25(20)26(21)16-22(27)18-33-23-7-2-1-3-8-23/h1-3,7-10,15-17,30H,4-6,11-14,18-19H2.
What are the key properties of 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?
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 has a molecular weight of 496.60 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129107032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).