ethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane

C35H42O4S — CID 144692321

IUPACethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane
SMILESC=S1CCC(Oc2cc(C)c3c(c2)CCCc2ccc(COc4ccccc4)cc2-3)CC1.CCOC(=O)C1CC1
InChIInChI=1S/C29H32O2S.C6H10O2/c1-21-17-27(31-26-13-15-32(2)16-14-26)19-24-8-6-7-23-12-11-22(18-28(23)29(21)24)20-30-25-9-4-3-5-10-25;1-2-8-6(7)5-3-4-5/h3-5,9-12,17-19,26H,2,6-8,13-16,20H2,1H3;5H,2-4H2,1H3
InChIKeyJXPFAVAYIVAXTO-UHFFFAOYSA-N
MW558.78 g/mol
LogP7.93
Rot. Bonds7

About ethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane

ethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane (PubChem CID 144692321) has the molecular formula C35H42O4S and a molecular weight of 558.78 g/mol. Its IUPAC name is ethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane.

Molecular Properties

Compound Nameethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane
PubChem CID144692321
Molecular FormulaC35H42O4S
Molecular Weight558.78 g/mol
Exact Mass558.28
IUPAC Nameethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane
SMILESC=S1CCC(Oc2cc(C)c3c(c2)CCCc2ccc(COc4ccccc4)cc2-3)CC1.CCOC(=O)C1CC1
InChIInChI=1S/C29H32O2S.C6H10O2/c1-21-17-27(31-26-13-15-32(2)16-14-26)19-24-8-6-7-23-12-11-22(18-28(23)29(21)24)20-30-25-9-4-3-5-10-25;1-2-8-6(7)5-3-4-5/h3-5,9-12,17-19,26H,2,6-8,13-16,20H2,1H3;5H,2-4H2,1H3
InChIKeyJXPFAVAYIVAXTO-UHFFFAOYSA-N
XLogP7.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.78
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane?
The IUPAC name of ethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane (CID 144692321) is ethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane.
What is the SMILES notation for ethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane?
The canonical SMILES for ethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane is C=S1CCC(Oc2cc(C)c3c(c2)CCCc2ccc(COc4ccccc4)cc2-3)CC1.CCOC(=O)C1CC1.
What is the InChIKey of ethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane?
The InChIKey is JXPFAVAYIVAXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O2S.C6H10O2/c1-21-17-27(31-26-13-15-32(2)16-14-26)19-24-8-6-7-23-12-11-22(18-28(23)29(21)24)20-30-25-9-4-3-5-10-25;1-2-8-6(7)5-3-4-5/h3-5,9-12,17-19,26H,2,6-8,13-16,20H2,1H3;5H,2-4H2,1H3.
What are the key properties of ethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane?
ethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane has a molecular weight of 558.78 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane is sourced from PubChem (CID 144692321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).