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

C35H42O6S — CID 118644951

IUPACmethyl (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
SMILESC/C=C/C(CC(=O)OC)c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(O)(O)CC4)cc2CCC3)cc1
InChIInChI=1S/C35H42O6S/c1-3-5-29(22-35(36)39-2)27-10-12-31(13-11-27)40-24-26-8-9-28-6-4-7-30-21-32(14-15-33(30)34(28)20-26)41-23-25-16-18-42(37,38)19-17-25/h3,5,8-15,20-21,25,29,37-38H,4,6-7,16-19,22-24H2,1-2H3/b5-3+
InChIKeySLLCXNOADFUPEW-HWKANZROSA-N
MW590.78 g/mol
LogP8.18
Rot. Bonds10

About 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

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 (PubChem CID 118644951) has the molecular formula C35H42O6S and a molecular weight of 590.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID118644951
Molecular FormulaC35H42O6S
Molecular Weight590.78 g/mol
Exact Mass590.27
IUPAC Namemethyl (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
SMILESC/C=C/C(CC(=O)OC)c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(O)(O)CC4)cc2CCC3)cc1
InChIInChI=1S/C35H42O6S/c1-3-5-29(22-35(36)39-2)27-10-12-31(13-11-27)40-24-26-8-9-28-6-4-7-30-21-32(14-15-33(30)34(28)20-26)41-23-25-16-18-42(37,38)19-17-25/h3,5,8-15,20-21,25,29,37-38H,4,6-7,16-19,22-24H2,1-2H3/b5-3+
InChIKeySLLCXNOADFUPEW-HWKANZROSA-N
XLogP8.18
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C/C(CC(=O)OC)c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(O)(O)CC4)cc2CCC3)cc1.
What is the InChIKey of 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?
The InChIKey is SLLCXNOADFUPEW-HWKANZROSA-N. The full InChI is InChI=1S/C35H42O6S/c1-3-5-29(22-35(36)39-2)27-10-12-31(13-11-27)40-24-26-8-9-28-6-4-7-30-21-32(14-15-33(30)34(28)20-26)41-23-25-16-18-42(37,38)19-17-25/h3,5,8-15,20-21,25,29,37-38H,4,6-7,16-19,22-24H2,1-2H3/b5-3+.
What are the key properties of 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?
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 has a molecular weight of 590.78 g/mol, XLogP of 8.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118644951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).