[5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate

C30H30O4S — CID 135060930

IUPAC[5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate
SMILESCC[C@H]1O[C@@H](CC)[C@](C2=CC(OC(=O)c3ccccc3)=C(c3ccccc3)CC2)(c2ccsc2)O1
InChIInChI=1S/C30H30O4S/c1-3-27-30(24-17-18-35-20-24,34-28(4-2)33-27)23-15-16-25(21-11-7-5-8-12-21)26(19-23)32-29(31)22-13-9-6-10-14-22/h5-14,17-20,27-28H,3-4,15-16H2,1-2H3/t27-,28-,30-/m0/s1
InChIKeyORAZOIAMYJHGRP-XEVVZDEMSA-N
MW486.63 g/mol
LogP7.49
Rot. Bonds7

About [5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate

[5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate (PubChem CID 135060930) has the molecular formula C30H30O4S and a molecular weight of 486.63 g/mol. Its IUPAC name is [5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate.

Molecular Properties

Compound Name[5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate
PubChem CID135060930
Molecular FormulaC30H30O4S
Molecular Weight486.63 g/mol
Exact Mass486.19
IUPAC Name[5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate
SMILESCC[C@H]1O[C@@H](CC)[C@](C2=CC(OC(=O)c3ccccc3)=C(c3ccccc3)CC2)(c2ccsc2)O1
InChIInChI=1S/C30H30O4S/c1-3-27-30(24-17-18-35-20-24,34-28(4-2)33-27)23-15-16-25(21-11-7-5-8-12-21)26(19-23)32-29(31)22-13-9-6-10-14-22/h5-14,17-20,27-28H,3-4,15-16H2,1-2H3/t27-,28-,30-/m0/s1
InChIKeyORAZOIAMYJHGRP-XEVVZDEMSA-N
XLogP7.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate with MolForge

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Related Compounds

1-{4-[4-(2,2,4-Trimethyl-[1,3]dioxolan-4-yl)-thiophen-2-ylsulfanyl]-phenyl}-ethanone
CID 10337829
2-(1-Oxoisochromen-3-yl)propan-2-yl thiophene-2-carboxylate
CID 44142516
[1-(1-Oxoisochromen-3-yl)cyclohexyl] thiophene-2-carboxylate
CID 44142582
5-Diethoxymethyl-3-phenyl-thiophene-2-carboxylic acid methyl ester
CID 68226794
(2-Oxo-1,2-diphenylethyl) 2-thiophen-3-ylacetate
CID 4389459
6,7-Diphenylthieno[3,2-c]pyran-4-one
CID 42639189
4,5-Diphenylthieno[2,3-c]pyran-7-one
CID 42639703
Ethyl 2,5-diphenylthiophene-3-carboxylate
CID 12477826
Cyclohexyl thiolbenzoate
CID 129730187
Ethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate
CID 146164628
6,6-Diphenylthieno(2,3-c)furan-4(6H)-one
CID 315624
2-[(2-Fluorophenyl)(1-(ethoxy)ethoxy)methyl]-3-thiophenecarboxaldehyde
CID 15728749

Frequently Asked Questions

What is the IUPAC name of [5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate?
The IUPAC name of [5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate (CID 135060930) is [5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate.
What is the SMILES notation for [5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate?
The canonical SMILES for [5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate is CC[C@H]1O[C@@H](CC)[C@](C2=CC(OC(=O)c3ccccc3)=C(c3ccccc3)CC2)(c2ccsc2)O1.
What is the InChIKey of [5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate?
The InChIKey is ORAZOIAMYJHGRP-XEVVZDEMSA-N. The full InChI is InChI=1S/C30H30O4S/c1-3-27-30(24-17-18-35-20-24,34-28(4-2)33-27)23-15-16-25(21-11-7-5-8-12-21)26(19-23)32-29(31)22-13-9-6-10-14-22/h5-14,17-20,27-28H,3-4,15-16H2,1-2H3/t27-,28-,30-/m0/s1.
What are the key properties of [5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate?
[5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate has a molecular weight of 486.63 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate is sourced from PubChem (CID 135060930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).