3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid

C32H36O5S — CID 144692397

IUPAC3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(=O)CC4)cc2CCC3)cc1
InChIInChI=1S/C32H36O5S/c1-22(17-32(33)34)25-7-9-28(10-8-25)36-21-24-5-6-26-3-2-4-27-19-29(11-12-30(27)31(26)18-24)37-20-23-13-15-38(35)16-14-23/h5-12,18-19,22-23H,2-4,13-17,20-21H2,1H3,(H,33,34)
InChIKeyIRQWODDYOQJIBU-UHFFFAOYSA-N
MW532.70 g/mol
LogP6.54
Rot. Bonds9

About 3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid

3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid (PubChem CID 144692397) has the molecular formula C32H36O5S and a molecular weight of 532.70 g/mol. Its IUPAC name is 3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid
PubChem CID144692397
Molecular FormulaC32H36O5S
Molecular Weight532.70 g/mol
Exact Mass532.23
IUPAC Name3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(=O)CC4)cc2CCC3)cc1
InChIInChI=1S/C32H36O5S/c1-22(17-32(33)34)25-7-9-28(10-8-25)36-21-24-5-6-26-3-2-4-27-19-29(11-12-30(27)31(26)18-24)37-20-23-13-15-38(35)16-14-23/h5-12,18-19,22-23H,2-4,13-17,20-21H2,1H3,(H,33,34)
InChIKeyIRQWODDYOQJIBU-UHFFFAOYSA-N
XLogP6.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid with MolForge

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Related Compounds

3-cyclopropyl-3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid
CID 144692277
(E)-3-[4-[[13-[(1,1-dihydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]hex-4-enoic acid
CID 118619353
(3R)-3-[4-[[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]phenyl]hex-4-enoic acid
CID 154188453
methyl (E)-3-[4-[[13-[(1,1-dihydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]hex-4-enoate
CID 118644951
(3R)-3-cyclopropyl-3-[3-[[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]phenyl]propanoic acid
CID 118619077
prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid
CID 144692302
(3S)-3-[4-[[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]phenyl]-N-oxohex-4-ynamide
CID 163596732
4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide
CID 163856837
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
3-[4-[[1-(cyclopentylmethyl)indazol-6-yl]methoxy]phenyl]butanoic acid
CID 90142997
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
3-[4-[[4-(3-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188660

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid (CID 144692397) is 3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(=O)CC4)cc2CCC3)cc1.
What is the InChIKey of 3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid?
The InChIKey is IRQWODDYOQJIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O5S/c1-22(17-32(33)34)25-7-9-28(10-8-25)36-21-24-5-6-26-3-2-4-27-19-29(11-12-30(27)31(26)18-24)37-20-23-13-15-38(35)16-14-23/h5-12,18-19,22-23H,2-4,13-17,20-21H2,1H3,(H,33,34).
What are the key properties of 3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid?
3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid has a molecular weight of 532.70 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 144692397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).