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

C34H38O5S — CID 144692277

IUPAC3-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
SMILESO=C(O)CC(c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(=O)CC4)cc2CCC3)cc1)C1CC1
InChIInChI=1S/C34H38O5S/c35-34(36)20-32(26-6-7-26)27-8-10-29(11-9-27)38-22-24-4-5-25-2-1-3-28-19-30(12-13-31(28)33(25)18-24)39-21-23-14-16-40(37)17-15-23/h4-5,8-13,18-19,23,26,32H,1-3,6-7,14-17,20-22H2,(H,35,36)
InChIKeyCOLKXPAKYKJYCS-UHFFFAOYSA-N
MW558.74 g/mol
LogP6.93
Rot. Bonds10

About 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

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 (PubChem CID 144692277) has the molecular formula C34H38O5S and a molecular weight of 558.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID144692277
Molecular FormulaC34H38O5S
Molecular Weight558.74 g/mol
Exact Mass558.24
IUPAC Name3-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
SMILESO=C(O)CC(c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(=O)CC4)cc2CCC3)cc1)C1CC1
InChIInChI=1S/C34H38O5S/c35-34(36)20-32(26-6-7-26)27-8-10-29(11-9-27)38-22-24-4-5-25-2-1-3-28-19-30(12-13-31(28)33(25)18-24)39-21-23-14-16-40(37)17-15-23/h4-5,8-13,18-19,23,26,32H,1-3,6-7,14-17,20-22H2,(H,35,36)
InChIKeyCOLKXPAKYKJYCS-UHFFFAOYSA-N
XLogP6.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CC(c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(=O)CC4)cc2CCC3)cc1)C1CC1.
What is the InChIKey of 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?
The InChIKey is COLKXPAKYKJYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O5S/c35-34(36)20-32(26-6-7-26)27-8-10-29(11-9-27)38-22-24-4-5-25-2-1-3-28-19-30(12-13-31(28)33(25)18-24)39-21-23-14-16-40(37)17-15-23/h4-5,8-13,18-19,23,26,32H,1-3,6-7,14-17,20-22H2,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 558.74 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144692277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).