(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

C34H40O6S — CID 118619353

IUPAC(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
SMILESC/C=C/C(CC(=O)O)c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(O)(O)CC4)cc2CCC3)cc1
InChIInChI=1S/C34H40O6S/c1-2-4-28(21-34(35)36)26-9-11-30(12-10-26)39-23-25-7-8-27-5-3-6-29-20-31(13-14-32(29)33(27)19-25)40-22-24-15-17-41(37,38)18-16-24/h2,4,7-14,19-20,24,28,37-38H,3,5-6,15-18,21-23H2,1H3,(H,35,36)/b4-2+
InChIKeyNWGLVSNZHOMTQO-DUXPYHPUSA-N
MW576.76 g/mol
LogP8.10
Rot. Bonds10

About (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

(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 (PubChem CID 118619353) has the molecular formula C34H40O6S and a molecular weight of 576.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118619353
Molecular FormulaC34H40O6S
Molecular Weight576.76 g/mol
Exact Mass576.25
IUPAC Name(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
SMILESC/C=C/C(CC(=O)O)c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(O)(O)CC4)cc2CCC3)cc1
InChIInChI=1S/C34H40O6S/c1-2-4-28(21-34(35)36)26-9-11-30(12-10-26)39-23-25-7-8-27-5-3-6-29-20-31(13-14-32(29)33(27)19-25)40-22-24-15-17-41(37,38)18-16-24/h2,4,7-14,19-20,24,28,37-38H,3,5-6,15-18,21-23H2,1H3,(H,35,36)/b4-2+
InChIKeyNWGLVSNZHOMTQO-DUXPYHPUSA-N
XLogP8.10
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 58.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/C(CC(=O)O)c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(O)(O)CC4)cc2CCC3)cc1.
What is the InChIKey of (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?
The InChIKey is NWGLVSNZHOMTQO-DUXPYHPUSA-N. The full InChI is InChI=1S/C34H40O6S/c1-2-4-28(21-34(35)36)26-9-11-30(12-10-26)39-23-25-7-8-27-5-3-6-29-20-31(13-14-32(29)33(27)19-25)40-22-24-15-17-41(37,38)18-16-24/h2,4,7-14,19-20,24,28,37-38H,3,5-6,15-18,21-23H2,1H3,(H,35,36)/b4-2+.
What are the key properties of (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?
(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 has a molecular weight of 576.76 g/mol, XLogP of 8.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118619353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).