(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

C34H38O6S — CID 154188453

IUPAC(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
SMILESCC=C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(=O)(=O)CC4)cc2CCC3)cc1
InChIInChI=1S/C34H38O6S/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/h2,4,7-14,19-20,24,28H,3,5-6,15-18,21-23H2,1H3,(H,35,36)/t28-/m0/s1
InChIKeyUKBWOAYFQTZRNF-NDEPHWFRSA-N
MW574.74 g/mol
LogP6.76
Rot. Bonds10

About (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

(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 (PubChem CID 154188453) has the molecular formula C34H38O6S and a molecular weight of 574.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154188453
Molecular FormulaC34H38O6S
Molecular Weight574.74 g/mol
Exact Mass574.24
IUPAC Name(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
SMILESCC=C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(=O)(=O)CC4)cc2CCC3)cc1
InChIInChI=1S/C34H38O6S/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/h2,4,7-14,19-20,24,28H,3,5-6,15-18,21-23H2,1H3,(H,35,36)/t28-/m0/s1
InChIKeyUKBWOAYFQTZRNF-NDEPHWFRSA-N
XLogP6.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC=C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(=O)(=O)CC4)cc2CCC3)cc1.
What is the InChIKey of (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?
The InChIKey is UKBWOAYFQTZRNF-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H38O6S/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/h2,4,7-14,19-20,24,28H,3,5-6,15-18,21-23H2,1H3,(H,35,36)/t28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 574.74 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154188453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).